Juanvi Alegre-Requena

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

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.

IRC_to_com. Converts the points of IRC calculations into Gaussian input files (com) with the keywords that the user specifies.

AI-workshops. Jupyter Notebook