Issues
- 0
Issue related to converting cis bond to unknow
#54 opened by epbpo - 6
ChEMBL InChIKey/InChI computation
#53 opened by phytophreak - 2
Standardizer charges sulphur
#34 opened by sonial - 2
Covalent to ionic bond
#30 opened by sonial - 1
make package docker executable
#33 opened by micheldumontier - 1
get_parent_mol "doesn't work" for all salts
#51 opened by rflameiro - 1
Standardizer writes atomic properties to mol
#52 opened by gayverjr - 0
- 3
Consider alternate handling of chiral centers which have overlapping atoms or atoms on the same line
#48 opened by greglandrum - 3
Non-canonical SMILES after standardization
#37 opened by rflameiro - 4
- 2
Consider adding normalization rule for azides
#18 opened by greglandrum - 1
Salt remove issue
#28 opened by aqiph - 3
- 5
conflict during installation
#21 opened by nbosc - 3
testBondDoubleStereoProblem1 test fails in Python 3.9.8 and rdkit versions >=2021.9.1b1
#39 opened by djm-healx - 2
performance remark
#15 opened by UnixJunkie - 6
- 1
- 3
deuterium (2H) gets converted to 1H
#35 opened by GLPG-GT - 8
Chirality remove issue
#24 opened by peiyaoli - 0
- 1
Standardisation will change ECFP largely
#23 opened by zealseeker - 4
Package on conda-forge
#19 opened by hadim - 1
conda failure on CentOS7
#17 opened by truatpasteurdotfr - 4
- 1
- 3
- 1
Enable catching InChI warnings from RDKit
#1 opened by greglandrum - 1