Features and Modules

Features and modules


Module on charge of conformational sampling starting from multiple input types (SMILES, csv, sdf, xyz, etc). Options:

RDKit-based conformational sampling

Faster sampling, suitable especially for unimolecular systems. Options:

  • RDKit standard sampling

  • Systematic Unbounded Multiple Minimum search (SUMM)

  • FullMonte sampling

CREST-based conformational sampling

Slower sampling, suitable for all types of systems (including noncovalent complexes and constrained systems such as transition states)


Module used to refine conformers generated in CSEARCH through new geometry optimizations. Options:

  • xTB (GFN0-xTB, GFN1-xTB, GFN2-xTB, GFN-FF, etc.)

  • ANI (ANI-1x, ANI-1ccx, ANI-2x, etc.)


Generator of input files for QM calculations. Options:

  • Gaussian

  • ORCA

  • pySCF (loading parameters in jupyter notebook)


cclib-based analyzer of output files from multiple QM programs. This module:

  • Separates normally terminated files with no errors, extra imaginary frequencies, duplicates, isomerization to other systems and spin contamination

  • Automatically generates new com files to "fix" the different issues of the calculations with strategies that are optimal for each type of issue (Gaussian and ORCA)

  • Checks that all the calculations are homogeneous (i.e. using the same level of theory, same grid size, same program and version, solvation model, etc)


Descriptor generator from multiple input types such as SMILES, log files, xyz, etc. Descriptors generated with:

  • RDKit descriptors (i.e. number of polar H, number of aromatic rings, etc)

  • xTB (i.e. atomic charges, molecular dipole, solvation energy, etc)

  • QM programs (i.e. descriptors from cclib)