ncats/molvec

A feeble attempt at molecular recognition (in the literal sense)

MolVec

NCATS (chemical) ocr engine that can vectorize chemical images into Chemical objects preserving the 2D layout as much as possible. The code is still very raw in terms of utility. Check out https://molvec.ncats.io for a demonstration of MolVec.

Molvec is on Maven Central

The easiest way to start using Molvec is to include it as a dependency in your build tool of choice. For Maven:

<dependency>
  <groupId>gov.nih.ncats</groupId>
  <artifactId>molvec</artifactId>
  <version>0.9.8</version>
</dependency>

Example Usage: convert image into mol file format

    File image = ...
    String mol = Molvec.ocr(image);

Async Support

MolVec supports asynchronous calls

    CompleteableFuture<String> future = Molvec.ocrAsync( image);
    String mol = future.get(5, TimeUnit.SECONDS);

Support for producing molfile and SDfiles

Since version 0.9.8, Molvec has a more robust API that allows for creating both molfiles and SDfiles and adding properties to the SDfiles.

MolvecOptions options = new MolvecOptions()
                                    .setName(name)
                                    .center(true)
                                    .averageBondLength(2);

MolvecResult result = Molvec.ocr(f, options);

//write out a SDfile without any properties
String sdfile = result.getSDfile().get());

//create a map of key-value pairs and include as properties in an SDfile
Map<String, String> props = new HashMap<>();
 
props.put("File Name", f.getName());

String sdfileWithProperties = result.getSDfile(props).get();

Commandline interface

The Molvec jar has a runnable Main class with the following options

usage: molvec ([-gui],[[(-f <path> [-o <path>]) | (-dir <path> [[-outDir <path> | -outSdf <path>]],[-parallel <count>])]],[-scale
              <value>],[-h])
Image to Chemical Structure Extractor Analyzes the given image and tries to find the chemical structure drawn and
convert it into a Mol format.

options:
     -dir <path>         path to a directory of image files to process. Supported formats include png, jpeg, tiff and
                         svg. Each image file found will be attempted to be processed. If -out or -outDir is not
                         specified then each processed mol will be put in the same directory and named
                         $filename.molThis option or -f is required if not using -gui

     -f,--file <path>    path of image file to process. Supported formats include png, jpeg, tiff.  This option or -dir
                         is required if not using -gui

     -gui                Run Molvec in GUI mode. file and scale option may be set to preload file

     -h,--help           print helptext

     -o,--out <path>     path of output processed mol. Only valid when not using gui mode. If not specified output is
                         sent to STDOUT

     -outDir <path>      path to output directory to put processed mol files. If this path does not exist it will e
                         created

     -outSdf <path>      Write output to a single sdf formatted file instead of individual mol files

     -parallel <count>   Number of images to process simultaneously, if not specified defaults to 1

     -scale <value>      scale of image to show in viewer (only valid if gui mode AND file are specified)

Examples:

      $molvec -f /path/to/image.file

   parse the given image file and print out the structure mol to STDOUT

      $molvec -dir /path/to/directory

   serially parse all the image files inside the given directory and write out a new mol file for each image named
   $image.file.mol the new files will be put in the input directory

      $molvec -dir /path/to/directory -outDir /path/to/outputDir

   serially parse all the image files inside the given directory and write out a new mol file for each image named
   $image.file.mol the new files will be put in the directory specified by outDir

      $molvec -dir /path/to/directory -outSdf /path/to/output.sdf

   serially parse all the image files inside the given directory and write out a new sdf file to the given path that
   contains all the structures from the input image directory

      $molvec -dir /path/to/directory -outSdf /path/to/output.sdf -parallel 4

   parse in 4 concurrent parallel thread all the image files inside the given directory and write out a new sdf file to
   the given path that contains all the structures from the input image directory

      $molvec -dir /path/to/directory -parallel 4

   parse in 4 concurrent parallel threads all the image files inside the given directory and write out a new mol file for
   each image named $image.file.mol the new files will be put in the directory specified by outDir

      $molvec -gui

   open the Molvec Graphical User interface without any image preloaded

      $molvec -gui -f /path/to/image.file

   open the Molvec Graphical User interface  with the given image file preloaded

      $molvec -gui -f /path/to/image.file -scale 2.0

   open the Molvec Graphical User interface  with the given image file preloaded zoomed in/out to the given scale

Developed by NIH/NCATS

GUI

Molvec Comes with a Swing Viewer you can use to step through each step of the structure recognition process

Publications that Mention Molvec

• Rajan, K., Brinkhaus, H.O., Zielesny, A. et al. A review of optical chemical structure recognition tools. J Cheminform 12, 60 (2020).

How to Report Issues

You can report issues or feature requests either by creating issue tickets on our github page or by forwarding questions and/or problems to [email protected]

molvec's Issues

[Enhancement request]H3C can't be reconginized well.

First, thank you all of guys. You developed a very good tool.

I tested it today, found two things:

1. The colored image is not as good as the produced black one.
2. H3C was recognized as H or H2PNH.
   
   

I saw in the StructureImageExtractor class, the colored image would be converted to gray one, some color in original image might be white after this operation. That's why the ouput of black one(I produced) is better than colored one.

I produced the black one by using below code:

public BufferedImage blackImage(BufferedImage srcPic) {
        for (int x = 0; x < srcPic.getWidth(); x++) {
            for (int y = 0; y < srcPic.getHeight(); y++) {
                Color col = new Color(srcPic.getRGB(x, y), true);
                //600 is a number after some test
                if (col.getRed() + col.getGreen() + col.getBlue() <= 600) {
                    //set to black
                    srcPic.setRGB(x, y, 0);
                }
            }
        }
        return srcPic;
    }

  public BufferedImage sharpenImage(BufferedImage srcPic) {
        int imageWidth = srcPic.getWidth();
        int imageHeight = srcPic.getHeight();

        BufferedImage destPic = new BufferedImage(imageWidth, imageHeight,
                BufferedImage.TYPE_3BYTE_BGR);
        float[] data = {-1.0f, -1.0f, -1.0f, -1.0f, 11.0f, -1.0f, -1.0f, -1.0f, -1.0f};
        Kernel kernel = new Kernel(3, 3, data);
        ConvolveOp co = new ConvolveOp(kernel, ConvolveOp.EDGE_NO_OP, null);
        co.filter(srcPic, destPic);
        return destPic;
    }

  public static void main(String[] args) {
    BufferedImage blackImage = blackImage(ImageIO.read(file));
    BufferedImage sharpenImage = sharpenImage(blackImage);
    String moleFileString = Molvec.ocr(sharpenImage);
 }

Please let me know if this two things would be considered.

Need little help with making a Jar file

Apologies!!I haven't really used java much(or I would say not at all)
My team is participating in a hackathon and we are working on a cheminformatics website with django,we wanted to OCSR...so the three option we had were the imago,osra,and molvec..
After exploring other two(OSRA didn't seem to work due to compilation errors),we are kind of thinking of going with molvec for ocsr and when try to create a jar file which we want to use through command line in our python app,we want to access the .mol/.sd data

But I am kind of stuck with not being to make a jar file
I tried in netbeans and in command line:
Netbeans error

BUILD FAILURE
------------------------------------------------------------------------
Total time:  20:35 min
Finished at: 2021-01-02T11:34:46+05:30
------------------------------------------------------------------------
Failed to execute goal org.apache.maven.plugins:maven-javadoc-plugin:3.1.1:jar (attach-javadocs) on project molvec: MavenReportException: Error while generating Javadoc: Unable to find javadoc command: The javadoc executable '/usr/bin/javadoc' doesn't exist or is not a file. Verify the JAVA_HOME environment variable. -> [Help 1]

To see the full stack trace of the errors, re-run Maven with the -e switch.
Re-run Maven using the -X switch to enable full debug logging.

For more information about the errors and possible solutions, please read the following articles:
[Help 1] http://cwiki.apache.org/confluence/display/MAVEN/MojoExecutionException

Command line:

ashwani@user:~$ git clone https://github.com/ncats/molvec.git
Cloning into 'molvec'...
remote: Enumerating objects: 2564, done.
remote: Counting objects: 100% (2564/2564), done.
remote: Compressing objects: 100% (1261/1261), done.
remote: Total 46340 (delta 1165), reused 2497 (delta 1118), pack-reused 43776
Receiving objects: 100% (46340/46340), 274.92 MiB | 2.59 MiB/s, done.
Resolving deltas: 100% (19571/19571), done.
Updating files: 100% (42736/42736), done.
ashwani@user:~$ ls
c 1.webp                                   ImagePyramids.jl
'1*zKnOz-YWIKtIohhYcydNEQ.png'            imagesegmentation.jl
 330px-Neural_network_example.svg.png     intro.html
 5-celebrity-faces-dataset.npz            julia-related
 anaconda3                                juliarelated
'Bootstrap Studio Backups'                kicad
'Calibre Library'                         latex-related
 cannyedgedetector.jl                     logo.png
 cat.jpg                                  melody_rnn.jl
 catkin_ws                                melodyrnn.jl
 ChemDesk                                 molvec
 CO                                       Music
.
.
.
ashwani@user:~$ cd molvec/
ashwani@user:~/molvec$ mvn clean molvec

Command 'mvn' not found, but can be installed with:

sudo apt install maven

ashwani@user:~/molvec$ sudo apt install maven
[sudo] password for ashwani: 
Reading package lists... Done
Building dependency tree       
Reading state information... Done
.
.
.
After this operation, 11.8 MB of additional disk space will be used.
Do you want to continue? [Y/n] y 
.
.
.
update-alternatives: using /usr/share/maven/bin/mvn to provide /usr/bin/mvn (mvn) 
in auto mode
ashwani@user:~/molvec$ mvn clean molvec
WARNING: An illegal reflective access operation has occurred
WARNING: Illegal reflective access by com.google.inject.internal.cglib.core.$ReflectUtils$1 (file:/usr/share/maven/lib/guice.jar) to method java.lang.ClassLoader.defineClass(java.lang.String,byte[],int,int,java.security.ProtectionDomain)
WARNING: Please consider reporting this to the maintainers of com.google.inject.internal.cglib.core.$ReflectUtils$1
WARNING: Use --illegal-access=warn to enable warnings of further illegal reflective access operations
WARNING: All illegal access operations will be denied in a future release
[INFO] Scanning for projects...
[WARNING] 
[WARNING] Some problems were encountered while building the effective model for gov.nih.ncats:molvec:jar:0.9.8
[WARNING] 'build.plugins.plugin.(groupId:artifactId)' must be unique but found duplicate declaration of plugin org.apache.maven.plugins:maven-compiler-plugin @ line 186, column 21
[WARNING] 
[WARNING] It is highly recommended to fix these problems because they threaten the stability of your build.
[WARNING] 
[WARNING] For this reason, future Maven versions might no longer support building such malformed projects.
[WARNING] 
[INFO] 
[INFO] ------------------------< gov.nih.ncats:molvec >------------------------
[INFO] Building MolVec 0.9.8
[INFO] --------------------------------[ jar ]---------------------------------
[INFO] ------------------------------------------------------------------------
[INFO] BUILD FAILURE
[INFO] ------------------------------------------------------------------------
[INFO] Total time:  0.777 s
[INFO] Finished at: 2021-01-02T11:59:57+05:30
[INFO] ------------------------------------------------------------------------
[ERROR] Unknown lifecycle phase "molvec". You must specify a valid lifecycle phase or a goal in the format <plugin-prefix>:<goal> or <plugin-group-id>:<plugin-artifact-id>[:<plugin-version>]:<goal>. Available lifecycle phases are: validate, initialize, generate-sources, process-sources, generate-resources, process-resources, compile, process-classes, generate-test-sources, process-test-sources, generate-test-resources, process-test-resources, test-compile, process-test-classes, test, prepare-package, package, pre-integration-test, integration-test, post-integration-test, verify, install, deploy, pre-clean, clean, post-clean, pre-site, site, post-site, site-deploy. -> [Help 1]
[ERROR] 
[ERROR] To see the full stack trace of the errors, re-run Maven with the -e switch.
[ERROR] Re-run Maven using the -X switch to enable full debug logging.
[ERROR] 
[ERROR] For more information about the errors and possible solutions, please read the following articles:
[ERROR] [Help 1] http://cwiki.apache.org/confluence/display/MAVEN/LifecyclePhaseNotFoundException

How can I make it work??

[Feature request] Bounding box

This seems very promising, congrats!

It would be very useful to expose in the API the bounding box of each molecule in terms of the original image coordinates. One possibility would be to (optionally?) use SDF formal instead of MOL, and simply append:

M END
> BoundingBox
X1 Y1 X2 Y2

However an API that returns a list of Molecule objects would also be fine, with something like:

class Molecule {
    String mol;
    int x1, y1, x2, y2;
    // Other metadata?
}

About the result

the result prints only the major stuff within, can this be transformed into the SMILES expression?

-parallel usage in command line interface yielding unexpected results

Whenever I run the command molvec -dir path -parallel n with n > 1, I get output which resembles the following in the MOL files for each of the images in the path: gov.nih.ncats.molvec.MolvecOptions$Result@7523478

However, when n = 1 (or if I omit -parallel entirely), I get the results which were expected. Any ideas why this is happening?

I probably crashed the molvec server

Hi,

I was really happy to find the molvec demonstration page. https://molvec.ncats.io/
It is just what I needed to extract the structures from some images in my research field.

I accidentally fed it with a really huge image and since then, the example page is not working anymore. I am only geeting "Internal Server Error"

If the large image caused an OOM error or some other type of error, it might make sense to set an upper bound to the image size allowed to be analyzed on the server.

Sorry... I didn't know who else to contact.

Best regards,
Simon

Online demonstration server seems off

Hello,
Just to point ouf that I the past I have been using the online version of MOLVEC at https://molvec.ncats.io/ with great pleasure. However it seems unreachable these days.
Many Thanks,
Rémi

Cannot make Molvec work with java version 11

We are moving to java version 11, company wide, and I can no longer use Molvec. Is this reproducible by anyone else? Any clue what is failing here?

Here is the output from calling molvec in the command line, first using java 1.8 and then using java 11. The circleAromatic.png file is from the test suite

> java -version
java version "1.8.0_101"
Java(TM) SE Runtime Environment (build 1.8.0_101-b13)
Java HotSpot(TM) 64-Bit Server VM (build 25.101-b13, mixed mode)

> java -jar molvec-0.9.4-jar-with-dependencies.jar -f circleAromatic.png 

  Molvec0110301913092D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.8594   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    1.9836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    0.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573    1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594   -1.9810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178    0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7178   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157   -0.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7157    0.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  0
  2  3  4  0
  2  4  1  0
  3  5  4  0
  3  7  1  0
  1  9  1  0
 12 13  1  0
  5  6  1  0
  5 10  4  0
  7  8  1  0
  7 13  1  0
  4 12  1  0
  1 11  4  0
 10 11  4  0
M  END

// Switch to java 11
> export JAVA_HOME=$(/usr/libexec/java_home -v 11)
> java -version

java version "11.0.5" 2019-10-15 LTS
Java(TM) SE Runtime Environment 18.9 (build 11.0.5+10-LTS)
Java HotSpot(TM) 64-Bit Server VM 18.9 (build 11.0.5+10-LTS, mixed mode)

> java -jar molvec-0.9.4-jar-with-dependencies.jar -f circleAromatic.png 

  Molvec0110301913092D

  0  0  0  0  0  0  0  0  0  0999 V2000
M  END

some bad recognitions

-H became NH
https://molvec.ncats.io/09434a7957

cyclopropane ring was not recognized correctly
https://molvec.ncats.io/f44260e9e3

https://molvec.ncats.io/6ea7af2735

over connection
https://molvec.ncats.io/5acc420b03

ring disappeared
https://molvec.ncats.io/7c7d9b4748

https://molvec.ncats.io/6b2b185559

overinterpretation of the hash bond tip
https://molvec.ncats.io/4605a8009a

PO-Br error
https://molvec.ncats.io/4605a8009a

ArrayIndexOutOfBoundsException when recognizing hand-drawn image

when trying to recognize example image(url: https://github.com/ncats/molvec/blob/master/test/hand-drawn.png), rising exception of ArrayIndexOutOfBoundsException. It's more likely related to Raster but failed to trace back.
codes to reproduce:
BufferedImage image = ImageIO.read(....); String molFileStr = Molvec.ocr(image);

build problem

after downloading and using the mvn clean molvec, the system prints the error as follows:

Downloaded from central: https://repo.maven.apache.org/maven2/org/apache/maven/plugins/maven-javadoc-plugin/3.1.1/maven-javadoc-plugin-3.1.1.jar (481 kB at 465 kB/s)
[INFO] ------------------------------------------------------------------------
[INFO] BUILD FAILURE
[INFO] ------------------------------------------------------------------------
[INFO] Total time:  7.013 s
[INFO] Finished at: 2022-08-19T11:32:02+08:00
[INFO] ------------------------------------------------------------------------
[ERROR] Unknown lifecycle phase "molvec". You must specify a valid lifecycle phase or a goal in the format <plugin-prefix>:<goal> or <plugin-group-id>:<plugin-artifact-id>[:<plugin-version>]:<goal>. Available lifecycle phases are: validate, initialize, generate-sources, process-sources, generate-resources, process-resources, compile, process-classes, generate-test-sources, process-test-sources, generate-test-resources, process-test-resources, test-compile, process-test-classes, test, prepare-package, package, pre-integration-test, integration-test, post-integration-test, verify, install, deploy, pre-clean, clean, post-clean, pre-site, site, post-site, site-deploy. -> [Help 1]
[ERROR] 
[ERROR] To see the full stack trace of the errors, re-run Maven with the -e switch.
[ERROR] Re-run Maven using the -X switch to enable full debug logging.
[ERROR] 
[ERROR] For more information about the errors and possible solutions, please read the following articles:
[ERROR] [Help 1] http://cwiki.apache.org/confluence/display/MAVEN/LifecyclePhaseNotFoundException

Runtime exception on particular PNG file

If this PNG file is nonstandard in some way, let me know and I can bring it up to our image team. I created the image by taking one of the images in the test suite here and running our ColorConvert function to convert it to grayscale.

> java -jar molvec-0.9.5-jar-with-dependencies.jar -f /Users/jasonb/test123.png
Exception in thread "main" java.lang.ArrayIndexOutOfBoundsException: Index 2 out of bounds for length 2
	at gov.nih.ncats.molvec.image.Grayscale.grayscale(Grayscale.java:191)
	at gov.nih.ncats.molvec.image.Grayscale.createRaster(Grayscale.java:127)
	at gov.nih.ncats.molvec.image.Grayscale.setRaster(Grayscale.java:40)
	at gov.nih.ncats.molvec.image.Grayscale.<init>(Grayscale.java:32)
	at gov.nih.ncats.molvec.image.ImageUtil.decode(ImageUtil.java:93)
	at gov.nih.ncats.molvec.image.ImageUtil.grayscale(ImageUtil.java:160)
	at gov.nih.ncats.molvec.image.Bitmap.read(Bitmap.java:1467)
	at gov.nih.ncats.molvec.algo.StructureImageExtractor.load(StructureImageExtractor.java:865)
	at gov.nih.ncats.molvec.algo.StructureImageExtractor.<init>(StructureImageExtractor.java:362)
	at gov.nih.ncats.molvec.algo.StructureImageExtractor.<init>(StructureImageExtractor.java:372)
	at gov.nih.ncats.molvec.Molvec.ocr(Molvec.java:26)
	at gov.nih.ncats.molvec.Main.main(Main.java:151)

MolVec Predicted Accuracy

Hi,

We are using the molvec from chemical structure extraction. We help some to get the predicted score or accuracy value. How we get the predicted score or accuracy after extraction.

bad recognition of particular file

Using the image below, molvec version 0.9.8 is recognizing it as ethane (version 0.9.6 was finding propane). Is there something wrong with this PNG? Is there some kind of preprocessing that might improve the recognition?

$ java -jar $molvec -f '/Users/jasonb/molvec_issue.png'

  Molvec0104152114022D

  2  1  0  0  0  0  0  0  0  0999 V2000
    0.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
M  END

Question of the error "mvn package" referring to the issue #14

root@container-a129119e3c-5ce561d0:~/autodl-tmp/molvec# mvn package
[INFO] Scanning for projects...
[WARNING]
[WARNING] Some problems were encountered while building the effective model for gov.nih.ncats:molvec:jar:0.9.9-SNAPSHOT
[WARNING] 'build.plugins.plugin.(groupId:artifactId)' must be unique but found duplicate declaration of plugin org.apache.maven.plugins:maven-compiler-plugin @ line 186, column 21
[WARNING]
[WARNING] It is highly recommended to fix these problems because they threaten the stability of your build.
[WARNING]
[WARNING] For this reason, future Maven versions might no longer support building such malformed projects.
[WARNING]
[INFO]
[INFO] ------------------------< gov.nih.ncats:molvec >------------------------
[INFO] Building MolVec 0.9.9-SNAPSHOT
[INFO] --------------------------------[ jar ]---------------------------------
[INFO]
[INFO] --- maven-resources-plugin:2.6:resources (default-resources) @ molvec ---
[INFO] Using 'UTF-8' encoding to copy filtered resources.
[INFO] Copying 0 resource
[INFO]
[INFO] --- maven-compiler-plugin:3.5.1:compile (default-compile) @ molvec ---
[INFO] Nothing to compile - all classes are up to date
[INFO]
[INFO] --- maven-resources-plugin:2.6:testResources (default-testResources) @ molvec ---
[INFO] Using 'UTF-8' encoding to copy filtered resources.
[INFO] Copying 42539 resources
[INFO]
[INFO] --- maven-compiler-plugin:3.5.1:testCompile (default-testCompile) @ molvec ---
[INFO] Nothing to compile - all classes are up to date
[INFO]
[INFO] --- maven-surefire-plugin:2.12.4:test (default-test) @ molvec ---
[INFO] Surefire report directory: /root/autodl-tmp/molvec/target/surefire-reports

---

T E S T S

Running gov.nih.ncats.molvec.internal.algo.FragmentTest
Tests run: 16, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 4.409 sec
Running gov.nih.ncats.molvec.internal.algo.UtilTest
Tests run: 1, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 0.001 sec
Running gov.nih.ncats.molvec.internal.algo.LineSegmentTest
Tests run: 8, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 0.423 sec
Running gov.nih.ncats.molvec.internal.algo.BranchNodeTest
null-C-H-3-N-Br-O
null-C-H-3-N-Br-(-)
null-C-H-3-I-O-Br-O
null-C-H-3-I-O-Br-(-)
null-C-H-3-1-O-Br-O
null-C-H-3-1-O-Br-(-)
Is linkable:true
-?(-C(-O),-C(-O),-C(-O)) as (CH2O)3
Tests run: 15, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 0.019 sec
Running gov.nih.ncats.molvec.internal.algo.ChemicalTest
org.openscience.cdk.exception.CDKException: Cannot assign Kekulé structure without randomly creating radicals.
at org.openscience.cdk.aromaticity.Kekulization.kekulize(Kekulization.java:101)
at gov.nih.ncats.molwitch.cdk.CdkChemicalImpl.kekulize(CdkChemicalImpl.java:616)
at gov.nih.ncats.molwitch.cdk.CdkChemicalImpl.prepareForBuild(CdkChemicalImpl.java:555)
at gov.nih.ncats.molwitch.ChemicalBuilder.build(ChemicalBuilder.java:422)
at gov.nih.ncats.molwitch.Chemical.createFromSmiles(Chemical.java:201)
at gov.nih.ncats.molvec.internal.algo.ChemicalTest.testReadAromaticSmiles(ChemicalTest.java:15)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.junit.runners.model.FrameworkMethod$1.runReflectiveCall(FrameworkMethod.java:59)
at org.junit.internal.runners.model.ReflectiveCallable.run(ReflectiveCallable.java:12)
at org.junit.runners.model.FrameworkMethod.invokeExplosively(FrameworkMethod.java:56)
at org.junit.internal.runners.statements.InvokeMethod.evaluate(InvokeMethod.java:17)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.BlockJUnit4ClassRunner$1.evaluate(BlockJUnit4ClassRunner.java:100)
at org.junit.runners.ParentRunner.runLeaf(ParentRunner.java:366)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:103)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:63)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.apache.maven.surefire.junit4.JUnit4Provider.execute(JUnit4Provider.java:252)
at org.apache.maven.surefire.junit4.JUnit4Provider.executeTestSet(JUnit4Provider.java:141)
at org.apache.maven.surefire.junit4.JUnit4Provider.invoke(JUnit4Provider.java:112)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.apache.maven.surefire.util.ReflectionUtils.invokeMethodWithArray(ReflectionUtils.java:189)
at org.apache.maven.surefire.booter.ProviderFactory$ProviderProxy.invoke(ProviderFactory.java:165)
at org.apache.maven.surefire.booter.ProviderFactory.invokeProvider(ProviderFactory.java:85)
at org.apache.maven.surefire.booter.ForkedBooter.runSuitesInProcess(ForkedBooter.java:115)
at org.apache.maven.surefire.booter.ForkedBooter.main(ForkedBooter.java:75)
Tests run: 2, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 0.486 sec
Running gov.nih.ncats.molvec.internal.algo.MoleculeTest
Tests run: 242, Failures: 2, Errors: 2, Skipped: 0, Time elapsed: 99.754 sec <<< FAILURE!
testAsByteArraysmallAntiAlias Time elapsed: 0.469 sec <<< ERROR!
gov.nih.ncats.molvec.internal.algo.StructureImageExtractor$ImageTooSmallException
at gov.nih.ncats.molvec.internal.algo.StructureImageExtractor.load(StructureImageExtractor.java:4026)
at gov.nih.ncats.molvec.internal.algo.StructureImageExtractor.load(StructureImageExtractor.java:852)
at gov.nih.ncats.molvec.internal.algo.StructureImageExtractor.(StructureImageExtractor.java:354)
at gov.nih.ncats.molvec.internal.algo.StructureImageExtractor.(StructureImageExtractor.java:369)
at gov.nih.ncats.molvec.Molvec.ocr(Molvec.java:85)
at gov.nih.ncats.molvec.Molvec.ocr(Molvec.java:64)
at gov.nih.ncats.molvec.internal.algo.MoleculeTest.testAsByteArray(MoleculeTest.java:127)
at sun.reflect.GeneratedMethodAccessor4.invoke(Unknown Source)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.junit.runners.model.FrameworkMethod$1.runReflectiveCall(FrameworkMethod.java:59)
at org.junit.internal.runners.model.ReflectiveCallable.run(ReflectiveCallable.java:12)
at org.junit.runners.model.FrameworkMethod.invokeExplosively(FrameworkMethod.java:56)
at org.junit.internal.runners.statements.InvokeMethod.evaluate(InvokeMethod.java:17)
at org.junit.rules.ExternalResource$1.evaluate(ExternalResource.java:54)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.BlockJUnit4ClassRunner$1.evaluate(BlockJUnit4ClassRunner.java:100)
at org.junit.runners.ParentRunner.runLeaf(ParentRunner.java:366)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:103)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:63)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.junit.runners.Suite.runChild(Suite.java:128)
at org.junit.runners.Suite.runChild(Suite.java:27)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.internal.runners.statements.RunBefores.evaluate(RunBefores.java:26)
at org.junit.internal.runners.statements.RunAfters.evaluate(RunAfters.java:27)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.apache.maven.surefire.junit4.JUnit4Provider.execute(JUnit4Provider.java:252)
at org.apache.maven.surefire.junit4.JUnit4Provider.executeTestSet(JUnit4Provider.java:141)
at org.apache.maven.surefire.junit4.JUnit4Provider.invoke(JUnit4Provider.java:112)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.apache.maven.surefire.util.ReflectionUtils.invokeMethodWithArray(ReflectionUtils.java:189)
at org.apache.maven.surefire.booter.ProviderFactory$ProviderProxy.invoke(ProviderFactory.java:165)
at org.apache.maven.surefire.booter.ProviderFactory.invokeProvider(ProviderFactory.java:85)
at org.apache.maven.surefire.booter.ForkedBooter.runSuitesInProcess(ForkedBooter.java:115)
at org.apache.maven.surefire.booter.ForkedBooter.main(ForkedBooter.java:75)

testAsFilesmallAntiAlias Time elapsed: 0.357 sec <<< ERROR!
gov.nih.ncats.molvec.internal.algo.StructureImageExtractor$ImageTooSmallException
at gov.nih.ncats.molvec.internal.algo.StructureImageExtractor.load(StructureImageExtractor.java:4026)
at gov.nih.ncats.molvec.internal.algo.StructureImageExtractor.load(StructureImageExtractor.java:868)
at gov.nih.ncats.molvec.internal.algo.StructureImageExtractor.(StructureImageExtractor.java:362)
at gov.nih.ncats.molvec.internal.algo.MoleculeTest.testAsFile(MoleculeTest.java:104)
at sun.reflect.GeneratedMethodAccessor5.invoke(Unknown Source)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.junit.runners.model.FrameworkMethod$1.runReflectiveCall(FrameworkMethod.java:59)
at org.junit.internal.runners.model.ReflectiveCallable.run(ReflectiveCallable.java:12)
at org.junit.runners.model.FrameworkMethod.invokeExplosively(FrameworkMethod.java:56)
at org.junit.internal.runners.statements.InvokeMethod.evaluate(InvokeMethod.java:17)
at org.junit.rules.ExternalResource$1.evaluate(ExternalResource.java:54)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.BlockJUnit4ClassRunner$1.evaluate(BlockJUnit4ClassRunner.java:100)
at org.junit.runners.ParentRunner.runLeaf(ParentRunner.java:366)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:103)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:63)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.junit.runners.Suite.runChild(Suite.java:128)
at org.junit.runners.Suite.runChild(Suite.java:27)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.internal.runners.statements.RunBefores.evaluate(RunBefores.java:26)
at org.junit.internal.runners.statements.RunAfters.evaluate(RunAfters.java:27)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.apache.maven.surefire.junit4.JUnit4Provider.execute(JUnit4Provider.java:252)
at org.apache.maven.surefire.junit4.JUnit4Provider.executeTestSet(JUnit4Provider.java:141)
at org.apache.maven.surefire.junit4.JUnit4Provider.invoke(JUnit4Provider.java:112)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.apache.maven.surefire.util.ReflectionUtils.invokeMethodWithArray(ReflectionUtils.java:189)
at org.apache.maven.surefire.booter.ProviderFactory$ProviderProxy.invoke(ProviderFactory.java:165)
at org.apache.maven.surefire.booter.ProviderFactory.invokeProvider(ProviderFactory.java:85)
at org.apache.maven.surefire.booter.ForkedBooter.runSuitesInProcess(ForkedBooter.java:115)
at org.apache.maven.surefire.booter.ForkedBooter.main(ForkedBooter.java:75)

testAsByteArrayalphaPro Time elapsed: 0.213 sec <<< FAILURE!
org.junit.ComparisonFailure: expected:<[XMGQYMWWDOXHJM]-UHFFFAOYSA-N> but was:<[OTMSDBZUPAUEDD]-UHFFFAOYSA-N>
at org.junit.Assert.assertEquals(Assert.java:117)
at org.junit.Assert.assertEquals(Assert.java:146)
at gov.nih.ncats.molvec.internal.algo.MoleculeTest.lambda$data$131(MoleculeTest.java:5886)
at gov.nih.ncats.molvec.internal.algo.MoleculeTest.testAsByteArray(MoleculeTest.java:148)
at sun.reflect.GeneratedMethodAccessor4.invoke(Unknown Source)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.junit.runners.model.FrameworkMethod$1.runReflectiveCall(FrameworkMethod.java:59)
at org.junit.internal.runners.model.ReflectiveCallable.run(ReflectiveCallable.java:12)
at org.junit.runners.model.FrameworkMethod.invokeExplosively(FrameworkMethod.java:56)
at org.junit.internal.runners.statements.InvokeMethod.evaluate(InvokeMethod.java:17)
at org.junit.rules.ExternalResource$1.evaluate(ExternalResource.java:54)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.BlockJUnit4ClassRunner$1.evaluate(BlockJUnit4ClassRunner.java:100)
at org.junit.runners.ParentRunner.runLeaf(ParentRunner.java:366)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:103)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:63)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.junit.runners.Suite.runChild(Suite.java:128)
at org.junit.runners.Suite.runChild(Suite.java:27)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.internal.runners.statements.RunBefores.evaluate(RunBefores.java:26)
at org.junit.internal.runners.statements.RunAfters.evaluate(RunAfters.java:27)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.apache.maven.surefire.junit4.JUnit4Provider.execute(JUnit4Provider.java:252)
at org.apache.maven.surefire.junit4.JUnit4Provider.executeTestSet(JUnit4Provider.java:141)
at org.apache.maven.surefire.junit4.JUnit4Provider.invoke(JUnit4Provider.java:112)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.apache.maven.surefire.util.ReflectionUtils.invokeMethodWithArray(ReflectionUtils.java:189)
at org.apache.maven.surefire.booter.ProviderFactory$ProviderProxy.invoke(ProviderFactory.java:165)
at org.apache.maven.surefire.booter.ProviderFactory.invokeProvider(ProviderFactory.java:85)
at org.apache.maven.surefire.booter.ForkedBooter.runSuitesInProcess(ForkedBooter.java:115)
at org.apache.maven.surefire.booter.ForkedBooter.main(ForkedBooter.java:75)

testAsFilealphaPro Time elapsed: 0.201 sec <<< FAILURE!
org.junit.ComparisonFailure: expected:<[XMGQYMWWDOXHJM]-UHFFFAOYSA-N> but was:<[OTMSDBZUPAUEDD]-UHFFFAOYSA-N>
at org.junit.Assert.assertEquals(Assert.java:117)
at org.junit.Assert.assertEquals(Assert.java:146)
at gov.nih.ncats.molvec.internal.algo.MoleculeTest.lambda$data$131(MoleculeTest.java:5886)
at gov.nih.ncats.molvec.internal.algo.MoleculeTest.testAsFile(MoleculeTest.java:108)
at sun.reflect.GeneratedMethodAccessor5.invoke(Unknown Source)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.junit.runners.model.FrameworkMethod$1.runReflectiveCall(FrameworkMethod.java:59)
at org.junit.internal.runners.model.ReflectiveCallable.run(ReflectiveCallable.java:12)
at org.junit.runners.model.FrameworkMethod.invokeExplosively(FrameworkMethod.java:56)
at org.junit.internal.runners.statements.InvokeMethod.evaluate(InvokeMethod.java:17)
at org.junit.rules.ExternalResource$1.evaluate(ExternalResource.java:54)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.BlockJUnit4ClassRunner$1.evaluate(BlockJUnit4ClassRunner.java:100)
at org.junit.runners.ParentRunner.runLeaf(ParentRunner.java:366)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:103)
at org.junit.runners.BlockJUnit4ClassRunner.runChild(BlockJUnit4ClassRunner.java:63)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.junit.runners.Suite.runChild(Suite.java:128)
at org.junit.runners.Suite.runChild(Suite.java:27)
at org.junit.runners.ParentRunner$4.run(ParentRunner.java:331)
at org.junit.runners.ParentRunner$1.schedule(ParentRunner.java:79)
at org.junit.runners.ParentRunner.runChildren(ParentRunner.java:329)
at org.junit.runners.ParentRunner.access$100(ParentRunner.java:66)
at org.junit.runners.ParentRunner$2.evaluate(ParentRunner.java:293)
at org.junit.internal.runners.statements.RunBefores.evaluate(RunBefores.java:26)
at org.junit.internal.runners.statements.RunAfters.evaluate(RunAfters.java:27)
at org.junit.runners.ParentRunner$3.evaluate(ParentRunner.java:306)
at org.junit.runners.ParentRunner.run(ParentRunner.java:413)
at org.apache.maven.surefire.junit4.JUnit4Provider.execute(JUnit4Provider.java:252)
at org.apache.maven.surefire.junit4.JUnit4Provider.executeTestSet(JUnit4Provider.java:141)
at org.apache.maven.surefire.junit4.JUnit4Provider.invoke(JUnit4Provider.java:112)
at sun.reflect.NativeMethodAccessorImpl.invoke0(Native Method)
at sun.reflect.NativeMethodAccessorImpl.invoke(NativeMethodAccessorImpl.java:62)
at sun.reflect.DelegatingMethodAccessorImpl.invoke(DelegatingMethodAccessorImpl.java:43)
at java.lang.reflect.Method.invoke(Method.java:498)
at org.apache.maven.surefire.util.ReflectionUtils.invokeMethodWithArray(ReflectionUtils.java:189)
at org.apache.maven.surefire.booter.ProviderFactory$ProviderProxy.invoke(ProviderFactory.java:165)
at org.apache.maven.surefire.booter.ProviderFactory.invokeProvider(ProviderFactory.java:85)
at org.apache.maven.surefire.booter.ForkedBooter.runSuitesInProcess(ForkedBooter.java:115)
at org.apache.maven.surefire.booter.ForkedBooter.main(ForkedBooter.java:75)

Running gov.nih.ncats.molvec.internal.util.GeomUtilTest
[Point2D.Double[0.0, 0.0], Point2D.Double[1.0, 0.0], Point2D.Double[0.0, 1.0]]
Tests run: 21, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 0.239 sec
Running gov.nih.ncats.molvec.Java11RegressionTest

Molvec0109282222432D

19 21 0 0 0 0 0 0 0 0999 V2000
-2.1795 0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 1.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 -0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1795 -1.2571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -0.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.1976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -0.7491 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5660 -0.0669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -1.2571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3537 -1.6517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -2.0222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0632 -0.7491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 0.7867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -2.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 -2.0597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9664 2.2855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 19 1 0
1 3 1 0
1 5 2 0
11 13 1 0
3 15 2 0
4 5 1 0
4 6 2 0
13 14 1 0
4 9 1 0
7 8 1 0
13 18 1 0
12 18 1 0
8 14 1 0
7 12 1 0
7 11 1 0
9 10 1 0
6 15 1 0
9 17 2 0
5 16 1 0
10 12 1 0
M END
Tests run: 2, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 0.104 sec
Running gov.nih.ncats.molvec.MolvecTest
Tests run: 3, Failures: 0, Errors: 0, Skipped: 0, Time elapsed: 0.176 sec

Results :

Failed tests: testAsByteArrayalphaPro: expected:<[XMGQYMWWDOXHJM]-UHFFFAOYSA-N> but was:<[OTMSDBZUPAUEDD]-UHFFFAOYSA-N>
testAsFilealphaPro: expected:<[XMGQYMWWDOXHJM]-UHFFFAOYSA-N> but was:<[OTMSDBZUPAUEDD]-UHFFFAOYSA-N>

Tests in error:
testAsByteArraysmallAntiAlias
testAsFilesmallAntiAlias

Tests run: 310, Failures: 2, Errors: 2, Skipped: 0

[INFO] ------------------------------------------------------------------------
[INFO] BUILD FAILURE
[INFO] ------------------------------------------------------------------------
[INFO] Total time: 01:49 min
[INFO] Finished at: 2022-09-28T22:43:51+08:00
[INFO] ------------------------------------------------------------------------
[ERROR] Failed to execute goal org.apache.maven.plugins:maven-surefire-plugin:2.12.4:test (default-test) on project molvec: There are test failures.
[ERROR]
[ERROR] Please refer to /root/autodl-tmp/molvec/target/surefire-reports for the individual test results.
[ERROR] -> [Help 1]
[ERROR]
[ERROR] To see the full stack trace of the errors, re-run Maven with the -e switch.
[ERROR] Re-run Maven using the -X switch to enable full debug logging.
[ERROR]
[ERROR] For more information about the errors and possible solutions, please read the following articles:
[ERROR] [Help 1] http://cwiki.apache.org/confluence/display/MAVEN/MojoFailureException