An encoder for fragmental code of substructures superposition (FCSS). FCSP is historical name obtained by transilteration
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-essentialAnd then invoke scons in the folder of the project:
sconsSome 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.