Search results

Supporting RDKit PosrgreSQL extension

Status: Open.

#76 In rdkit/mmpdb;

· marcostenta opened on May 14, 2025

Support for postgresql

Status: Open.

#75 In rdkit/mmpdb;

· marcostenta opened on May 14, 2025

Support for double-cut linkers with 0 atoms

Status: Open.

#64 In rdkit/mmpdb;

· baoilleach opened on Oct 17, 2024

Unexpected results from Generate

Status: Open.

#63 In rdkit/mmpdb;

· lydiaauch opened on Sep 29, 2024

Unexpected generated molecule with double cuts MMPDB

Status: Open.

#54 In rdkit/mmpdb;

· alicecapecchi opened on Jun 5, 2023

Turning on --property flag leading to a smaller number of transformed structures

Status: Open.

#52 In rdkit/mmpdb;

· chengthefang opened on Apr 25, 2023

mmpdb transform behaves unexpectedly

Status: Open.

#45 In rdkit/mmpdb;

· mu-wang opened on Feb 5, 2022

Use SQLAlchemy to work with the database

Status: Open.

#38 In rdkit/mmpdb;

· adalke opened on Oct 13, 2021

no_regioisomer filter could be useful

enhancement

Status: Open.

#24 In rdkit/mmpdb;

· KramerChristian opened on Nov 29, 2019

Smallest transformation only appears to not reduce to H>>X transformation

enhancement

Status: Open.

#23 In rdkit/mmpdb;

· KramerChristian opened on Nov 29, 2019

Smallest-transformation-only does not reduce all double cuts to single cuts

enhancement

Status: Open.

#22 In rdkit/mmpdb;

· KramerChristian opened on Nov 29, 2019

mmpdb transform --min-constant-size N - AttributeError: 'Fragmentation' object has no attribute 'num_variable_heavies'

Status: Open.

#21 In rdkit/mmpdb;

· Niaev opened on Nov 27, 2019