About us:
🙋♀️ The Paton Research Group: Research in the Paton group is focused on the development of computational tools to accelerate chemical discovery.
🌈 Contribution guidelines - feel free to submit pull requests or issues for any project. Requests for collaboration welcome!
👩💻 For related information and publications see the Paton group website
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminati…
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