rdkit

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Files

Ric 8176f5c962 Fail CI builds on compiler warnings + some fixes (#6675 )

* enable Werror on Mac and Linux

* do not fail on boost multiprecision pessimizing move

* fix eigen array_bounds warning

* Fix unused arg in Rascal MCS

* fix range-loop-construct warning in Rascal MCES

* fix sign mismatched comparison

* drop unused lambda capture

* allow FMCS timeout test more time under Debug (not a warning!)

* fix fwd declaration of struct RascalClusterOptions

* fix deallocator mismatch

* fix two minor leaks

* fix a real leak

* more minor leaks

* fix another real leak, plus some potential ones

* fix std::move preventing copy ellision

* allow longer run time for debug builds

* make maxBondMatchPairs and getLargestFragSize unsigned int

* make snake case camel case

* update to current master, fix new warnings

* update again and more fixes

* add #include <optional>

* fix char array deallocation

* update and fixes in Marvin writer

* unsigned int

* more copy ellision fixes

* more copy ellision fixes, and typos

* and some more

2023-09-02 04:38:45 +02:00

ChiralDescriptors.py

Fail CI builds on compiler warnings + some fixes (#6675 )

2023-09-02 04:38:45 +02:00

README.txt

Add a script for calculating chiral descriptors to Contrib (#1885 )

2018-06-14 18:44:53 +02:00

README.txt

This directory contains a script to calculate 2D chiral descriptors.

All details can be found in the following publication:

Schneider, N.; Lewis, R. A.; Fechner N.; Ertl, P. 
Chiral Cliffs: Investigating the Influence of Chirality on Binding Affinity. 
ChemMedChem, 2018, DOI: 10.1002/cmdc.201700798

In the supporting information of this publication Jupyter notebooks can be found 
in which these descriptors were used to build predictive models.

The approach requires RDKit (www.rdkit.org) to be installed and properly configured.