pub_soft/rdkit

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Yakov Pechersky 6c4411b1d1 Add more pyi patches, 2026-03 (#9214 )

2026-04-06 11:51:49 +02:00

..

gen_rdkit_stubs

Add more pyi patches, 2026-03 (#9214 )

2026-04-06 11:51:49 +02:00

patch_rdkit_docstrings

make ringdecomposerlib a mandatory dependency (#9209 )

2026-03-27 18:17:27 +01:00

create_deb_packages.sh

cairo support is needed to generate PNGs (#3250 )

2020-06-27 15:38:22 +02:00

FeatFinderCLI.py

Reformat Python code for 2023.03 release (#6294 )

2023-04-28 06:53:56 +02:00

PythonFormat.py

Reformat Python code for 2023.03 release (#6294 )

2023-04-28 06:53:56 +02:00

README.md

Refactor FeatFinderCLI and add unittests (#1299 )

2017-02-10 08:03:59 +01:00

run_python_tests.py

Reformat Python code for 2023.03 release (#6294 )

2023-04-28 06:53:56 +02:00

test.sh

added Scripts/test.sh (#2243 )

2019-03-22 15:58:29 +01:00

README.md

RDKit scripts

This folder contains a number of scripts that make use of RDKit functionality.

Pharmacophores

FeatFinderCLI

FeatFinderCLI reads molecules as SMILES from the first column of a tab, comma or space separated file and annotates the atoms of the molecules with their pharmacophore property.