skearnes / rdkit-utils
Utilities for working with the RDKit
☆20Updated 8 years ago
Related projects ⓘ
Alternatives and complementary repositories for rdkit-utils
- Yet another ML method comparison☆17Updated 2 years ago
- ☆44Updated 4 years ago
- ☆41Updated 2 years ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- Utilities for interacting with PubChem☆18Updated 9 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆16Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 7 months ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆27Updated 4 years ago
- Model Evaluation Toolkit☆25Updated 5 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated this week
- ☆37Updated 3 months ago
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 7 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆34Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- A Machine Learned Molecular Mechanics Force Field with integration into GROMACS and OpenMM☆33Updated this week
- ☆13Updated 5 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆21Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- ☆15Updated 7 years ago
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 8 months ago
- 2D/3D generation for small compounds☆30Updated 4 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Molecular Property Prediction using GP with a SOAP kernel☆20Updated 4 years ago
- Data from the COVID Moonshot project☆19Updated last year
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago