Published January 14, 2024
| Version v3.7.0
Software
Open
ale94mleon/MolDrug: 3.7.0 - 2024.01.14
Description
Fixed
- Calculate SA_score with the molecule without explicit hydrogens for all built-in fitness functions. Based on: https://github.com/rdkit/rdkit/discussions/7047
Added
- The
moldrug.constraintconf.clashes_presentfunction.
Changed
bio.PDBobject is no longer used for filtering of conformations that clash with the protein. Now the coordinates are retrieved from the RDKit molecule object and the distance is calculated with NumPy.
Files
ale94mleon/MolDrug-v3.7.0.zip
Files
(5.8 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:eb8a9121c330e9043c0eaac5282553d7
|
5.8 MB | Preview Download |
Additional details
Related works
- Is supplement to
- Software: https://github.com/ale94mleon/MolDrug/tree/v3.7.0 (URL)