Giter Site home page Giter Site logo

autodock-vina's Introduction

See my personal GitHub Pages

❤️ Repositories

KnoMa KnoMa Hierarchical data transformations Open hypothesis Data bot Horizon

📘 Linked Data Repositories

Extract Transform Load DCAT-AP Viewer SPARQLess

📘 Bioinformatics & Cheminformatics Repositories

Autodock Vina Autodock Vina Autodock Vina

All Repositories

autodock-vina's People

Contributors

skodapetr avatar

Stargazers

 avatar

Watchers

 avatar  avatar  avatar

autodock-vina's Issues

Configuration file parse error: unrecognized line in ' '

After executing

 vina --config conf.txt --log logVenlafaxine.txt

I 'm getting the error:

Configuration file parse error: unrecognized line in ' '

Apparently, Vina is not able to connect the files. However, this is my conf.txt file:

receptor= S1S2_02_c.pdbqt
ligand= venlafaxine3D_CID_5656.pdbqt
 
center_x= 4.749
center_y= -11.371
center_z= -45.264
  
size_x= 54
size_y= 48
size_z= 42
  
out= vina_outVenlafaxine.pdbqt
log= logVenlafaxine.txt 
 
exhaustiveness= 8

And these are my pdbqt files in the same folder as conf.txt

venlafaxine3D_CID_5656.pdbqt

S1S2_02_c.pdbqt

However, if I parse the args in the command line it executes well:

 vina --receptor S1S2_02_c.pdbqt --ligand venlafaxine3D_CID_5656.pdbqt --center_x 4.749 --center_y -11.371 --center_z      -45.264 --size_x 54 --size_y 48 --size_z 42 --out vina_outVenlafaxine.pdbqt --log logVenlafaxine.txt

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.