Releases 1.7.0
Fixed bug from CSEARCH when using CSV inputs with metal atoms (removed SELF variables in multithreading)
Added --sample to CSEARCH-CREST through RMS-based Butina sampling
Changing to pip install by default in Read the Docs installation instructions
CMIN and QDESCP don't stop if an xTB calculation fails, instead they keep running the remaining calculations
CSEARCH doesn't stop if a conformer search fails, instead it keeps running the remaining searches
Adding many new descriptors in QDESCP within three levels of human interpretation (denovo, interpret and full)
Empty generated SDF files are removed
Prints of missing dependencies are also added when using Jupyter Notebooks (not only in the command line)
DBSTEP functions were removed
MORFEUS functions were added to include steric descriptors
Number of initial samples generated by RDKit was limited to 500
Selection of conformers from RDKit through the sample option is now controlled by a combination of stable RDKit conformers and Butina sampling
Add solvent descriptors in QDESCP
Lists with atom descriptors are not shown in the main descriptor CSV in QDESCP (but they are still stored in the raw_csv_databases folder)
Great acceleration of QDESCP using multithreading across molecules (instead of conformers)
QDESCP generates only 2 raw xTB files (instead of 11), and performs a clean-up before each calculation to avoid reading from previous restart points
qdescp_atoms works from SDF with no property SMILES
Automatic pattern recognition for qdescp_atoms now works for all types of atoms and multiple instances (not only metals)
QDESCP refactoring to make the workflows easier to follow
Add automated workflow from SMILES to descriptors using --input FILENAME.csv in QDESCP
QDESCP calculates charges from SDF that doesn't come from CSEARCH
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