beangoben / dataDrivenChemistry
AC 209 Data Science Final project - A data driven, Quantum Mechanical understanding of Chemistry AKA Trying to make sense of 134k quantum calculations
☆16Updated 9 years ago
Alternatives and similar repositories for dataDrivenChemistry:
Users that are interested in dataDrivenChemistry are comparing it to the libraries listed below
- Using neural networks for enhanced sampling in computational biophysics☆16Updated 7 years ago
- ☆19Updated last week
- Bayesian tools for fitting molecular mechanics torsion parameters to quantum chemical data.☆20Updated 3 years ago
- 2D/3D generation for small compounds☆32Updated 5 years ago
- Using Gomacs from IPython notebook☆19Updated 10 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆15Updated 6 months ago
- Dihedral scanner with wavefront propagation☆33Updated 11 months ago
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 5 months ago
- A stripped-down set of just antechamber, sqm, and tleap.☆30Updated 3 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆12Updated 9 years ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- ☆13Updated 6 months ago
- Automated Monte Carlo Conformational Searching with Python☆17Updated 4 years ago
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io☆21Updated 6 years ago
- FragIt main repository☆26Updated last year
- General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations☆10Updated 3 years ago
- Best Practices article intended for LiveCoMS☆38Updated 5 years ago
- ☆34Updated last week
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Parallel implementation of the Effective Fragment Potential Method☆24Updated 2 years ago
- Materials, issues and things for the 2018 Workshop and Hackathon☆14Updated 5 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆32Updated 4 years ago
- Fast PBC wrapping and unwrapping for VMD☆23Updated 4 months ago
- Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.☆16Updated 7 years ago
- Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation☆21Updated last year
- Challenge details, inputs, and results for the SAMPL7 series of challenges☆46Updated 3 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year