dmitryolshansky/fcsp

An encoder for fragmental code of substructures superposition (FCSS). FCSP is historical name obtained by transilteration

fcsp

An encoder for fragmental code of substructures superposition (FCSS). FCSP is historical name obtained by transilteration

Building

fcsp is build with SCons tool. There are no extra library dependencies except for Boost C++.

On Ubuntu therefore it should be enough to install the following:

sudo apt-get install scons libboost-dev build-essential

And then invoke scons in the folder of the project:

scons

Command-line options

Some commonly useful options are:

-d|--descriptors - directory that contains DB of chemical patterns i.e. files descr1.csv, descr2.sdf and replacement.sdf

--format - output format, currently supported 'txt' - plain text, 'csv' - pairs of file name + text of FCSS codes, and the most complete 'json' format that also includes location of each decriptor in the molecule.

These options are followed by a list of MOL files to process, the result is outputtted to stdout in the format specified by --format flag. Alternatively is no MOL files are given, reads single MOL file from stdin.