Skip to content

v2.0.0

Latest
Latest

Choose a tag to compare

View all tags
@jvalegre jvalegre released this 11 Nov 16:10
· 7 commits to master since this release
2.0.0
235b670
This commit was created on GitHub.com and signed with GitHub’s verified signature.
GPG key ID: B5690EEEBB952194
Verified
Learn about vigilant mode.
  • Amount of generated conformers (--sample) can be defined in the CSV input as a column to set individual --sample values for each molecule
  • Multiple geometry filters allow through the --geom option (format: --geom [SMARTS1, VALUE1, SMARTS2, VALUE2...])
  • Included new option --single_system for CSEARCH to avoid duplicate geometries when using --complex_type templates in complexes with 2 identical ligands
  • Debugging multithreading to avoid QDESCP problems (includes a forced wait for all the calculations to finish before getting RDKit and atomic properties)
  • The SUMM and FullMonte options of CSEARCH have been disabled
  • Big refactoring of the code
  • cclib updated version to 1.8.1 and called through cclib object (instead ob ccwrite)
  • RDKit updated version to 2025
  • numpy updated to 2.3.4
  • Update of QDESCP to go through MORFEUS 0.8.0
Assets 2
Loading