Pinned Repositories
aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
aqme-feedstock
A conda-smithy repository for aqme.
cclib
Parsers and algorithms for computational chemistry logfiles
cclib-data
Computational chemistry logfiles used as regression tests by cclib
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
IRC_to_com
Converts the points of IRC calculations into Gaussian input files (com) with the keywords that the user specifies.
robert
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
robert-feedstock
A conda-smithy repository for robert.
readthedocs.org
The source code that powers readthedocs.org
MAPIE
A scikit-learn-compatible module to estimate prediction intervals and control risks based on conformal predictions.
jvalegre's Repositories
jvalegre/aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
jvalegre/robert
Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Chemistry studies with only one command line.
jvalegre/IRC_to_com
Converts the points of IRC calculations into Gaussian input files (com) with the keywords that the user specifies.
jvalegre/aqme-feedstock
A conda-smithy repository for aqme.
jvalegre/cclib
Parsers and algorithms for computational chemistry logfiles
jvalegre/cclib-data
Computational chemistry logfiles used as regression tests by cclib
jvalegre/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
jvalegre/robert-feedstock
A conda-smithy repository for robert.