rangsimanketkaew / compchem
Computational Chemistry
☆22Updated 5 months ago
Alternatives and similar repositories for compchem:
Users that are interested in compchem are comparing it to the libraries listed below
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 3 months ago
- ☆18Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆19Updated 5 years ago
- Quick and dirty protonation☆16Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆29Updated last year
- ☆11Updated last year
- ☆36Updated last year
- An automated framework for generating optimized partial charges for molecules☆34Updated last week
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆30Updated last month
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆52Updated 10 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated last month
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- ☆21Updated 5 months ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- Standalone charge assignment from Espaloma framework.☆39Updated 8 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- Interactive plotting of data annotated with molecule structures.☆12Updated last year
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated 11 months ago
- Store your chemical data in a single file!☆12Updated last month
- Repository for Chemical Perception Sampling Tools☆20Updated 7 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 2 years ago
- metallocage construction and binding affinity calculations☆14Updated last year
- ☆12Updated 5 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago