rangsimanketkaew / compchemLinks
Computational Chemistry
☆22Updated 3 weeks ago
Alternatives and similar repositories for compchem
Users that are interested in compchem are comparing it to the libraries listed below
Sorting:
- fast functionalisation of molecules☆37Updated 3 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆29Updated last year
- ☆20Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated 11 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last month
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Automated Transition States Builder☆11Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆38Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 8 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last week
- ☆24Updated last month
- fastsolv python package, website, and paper code☆20Updated last week
- Quick and dirty protonation☆16Updated 3 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- References, presentations and other resources☆15Updated last year
- Mindless molecule generator in a Python package.☆39Updated last month
- A database of reaction properties containing the atom-mapped reaction SMILES and the target properties.☆33Updated last year
- ☆37Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Fragment molecules for quantum mechanics torsion scans☆45Updated 3 weeks ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago