Pinned Repositories
aqme
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 terminations, 3) generation of xTB, DFT and RDKit descriptors in json and csv files, 4) and other useful workflows!
CASCADE
CAlculation of NMR Chemical Shifts using Deep LEarning
DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
FullMonte
Automated Monte Carlo Conformational Searching with Python
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
Kinisot
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
pyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/output
pyQRC
Quick Reaction Coordinate using Python
Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
Paton Lab | Colorado State University's Repositories
patonlab/GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
patonlab/CASCADE
CAlculation of NMR Chemical Shifts using Deep LEarning
patonlab/DBSTEP
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
patonlab/pyQRC
Quick Reaction Coordinate using Python
patonlab/wSterimol
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
patonlab/Kinisot
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
patonlab/Sterimol
Calculate Sterimol Parameters from Sructure Input/Output Files
patonlab/FullMonte
Automated Monte Carlo Conformational Searching with Python
patonlab/pyDFTD3
Python version of Grimme's D3-dispersion correction for Gaussian input/output
patonlab/paton_group_workflows
Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton Lab
patonlab/pyX-Struct
Python tool for scraping geometric X-ray Data from the Cambridge Structural Database
patonlab/BDE-db2
GNN models and Datasets for Halogen BDEs
patonlab/aqme
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 terminations, 3) generation of xTB, DFT and RDKit descriptors in json and csv files, 4) and other useful workflows!
patonlab/RSS
Radical Stability Score
patonlab/molcomplex
Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
patonlab/DvTE
Workflow and protocol for computing dynamic vertical triplet energies (DvTEs)
patonlab/SI-Hammett-Computational-Data
Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"
patonlab/.github