mirror of https://github.com/rdkit/rdkit.git synced 2026-06-04 21:54:27 +08:00

Files

Paolo Tosco c43f6d363a - enable building stubs in both in-tree and out-of-tree builds (#6980 )

with cmake --build . --target stubs (also make stubs on *NIX)
- improved the patching script to do a better assignment of
  overloaded constructor parameters, whcih results in a number
  of docstring fixes

Co-authored-by: ptosco <paolo.tosco@novartis.com>

2023-12-13 04:49:34 +01:00

gen_rdkit_stubs

- enable building stubs in both in-tree and out-of-tree builds (#6980 )

2023-12-13 04:49:34 +01:00

patch_rdkit_docstrings

- enable building stubs in both in-tree and out-of-tree builds (#6980 )

2023-12-13 04:49:34 +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.