Paton Lab | Colorado State University

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18 repositories

DBSTEP
Public
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
dft cclib steric-parameters sterimol-parameters molecular-features
Python
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MIT License
•9•50•3•0•Updated Nov 5, 2024Nov 5, 2024
GoodVibes
Public
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
temperature gaussian compchem dispersion thermochemistry vibrational-entropies quasi-harmonic rrho
Python
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MIT License
•52•136•12•1•Updated Sep 5, 2024Sep 5, 2024
molcomplex
Public
Command line and webapp for retrosynthetic disconnections, molecular complexity and synthetic accessibility metrics
molecular-descriptors molecular-complexity synthesizability complexity-score retrosynthetic-analysis disconnections
Roff
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MIT License
•2•11•0•0•Updated Aug 14, 2024Aug 14, 2024
DvTE
Public
Workflow and protocol for computing dynamic vertical triplet energies (DvTEs)
Jupyter Notebook
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MIT License
•0•1•0•0•Updated Jul 17, 2024Jul 17, 2024
pyQRC
Public
Quick Reaction Coordinate using Python
irc gaussian qrc reaction-coordinate frequency-calculation transition-structure
Python
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MIT License
•17•36•0•0•Updated Jun 23, 2024Jun 23, 2024
aqme
Public
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…
Python
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MIT License
•23•6•0•0•Updated Jun 23, 2024Jun 23, 2024
.github
Public
0•0•0•0•Updated Jun 23, 2024Jun 23, 2024
Kinisot
Public
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
gaussian quiver frequencies kie vibrational-scaling-factors
Python
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MIT License
•4•20•0•0•Updated Dec 19, 2023Dec 19, 2023
BDE-db2
Public
GNN models and Datasets for Halogen BDEs
Jupyter Notebook
•5•8•0•0•Updated Nov 2, 2023Nov 2, 2023
SI-Hammett-Computational-Data
Public
Supporting Information for "Bottom-up Atomistic Descriptions of Top-Down Macroscopic Measurements: Computational Benchmarks for Hammett Electronic Parameters"
0•1•0•0•Updated Jul 27, 2023Jul 27, 2023
paton_group_workflows
Public
Python Code, shell scripts, templates, submission scripts and compchem specific workflows for use in the Paton Lab
python bash monitoring slurm submission
Python
•3•10•0•0•Updated Jun 5, 2023Jun 5, 2023
CASCADE
Public
CAlculation of NMR Chemical Shifts using Deep LEarning
deep-neural-networks calculate-chemical-shifts nmr-chemical-shifts 3d-structures
JavaScript
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MIT License
•15•58•6•0•Updated Mar 27, 2023Mar 27, 2023
RSS
Public
Radical Stability Score
Python
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MIT License
•1•6•0•0•Updated Sep 2, 2022Sep 2, 2022
pyDFTD3
Public
Python version of Grimme's D3-dispersion correction for Gaussian input/output
gaussian dispersion-energies damping-parameters becke-johnson grimme
Python
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MIT License
•7•15•0•0•Updated Aug 27, 2022Aug 27, 2022
pyX-Struct
Public
Python tool for scraping geometric X-ray Data from the Cambridge Structural Database
python structure smiles ccdc x-ray
Python
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MIT License
•0•8•0•1•Updated Jun 21, 2022Jun 21, 2022
wSterimol
Public
Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents
pymol-plugin pymol organic-chemistry conformational-analysis qsar sterimol sterics steric-parameters sterimol-parameters
Python
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MIT License
•10•27•2•2•Updated Jun 21, 2022Jun 21, 2022
Sterimol
Public archive
Calculate Sterimol Parameters from Sructure Input/Output Files
organic-chemistry conformational-analysis qsar sterimol sterics gaussian cpk cone-angles sterimol-parameters sandwich-complexes
Python
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MIT License
•7•20•0•0•Updated Nov 26, 2020Nov 26, 2020
FullMonte
Public archive
Automated Monte Carlo Conformational Searching with Python
conformer-generator semi-empirical
Python
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MIT License
•9•17•0•0•Updated Nov 26, 2020Nov 26, 2020