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Calculate quasi-harmonic free energies from Gaussian output files with temperature and other correctionsCASCADE
CAlculation of NMR Chemical Shifts using Deep LEarningDBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure formatKinisot
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equationFullMonte
Automated Monte Carlo Conformational Searching with PythonpyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/outputpaton_group_workflows
Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton LabBDE-db2
GNN models and Datasets for Halogen BDEsRSS
Radical Stability Scoremolcomplex
Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metricsSI-Hammett-Computational-Data
Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"Love Open Source and this site? Check out how you can help us