skearnes / rdkit-utilsLinks
Utilities for working with the RDKit
☆20Updated 8 years ago
Alternatives and similar repositories for rdkit-utils
Users that are interested in rdkit-utils are comparing it to the libraries listed below
Sorting:
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆27Updated 6 months ago
- Yet another ML method comparison☆16Updated 2 years ago
- ☆45Updated 4 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- ☆44Updated 3 years ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆39Updated 3 years ago
- Utilities for interacting with PubChem☆17Updated 10 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Contains relevant project files to publicly available tautomer database "Tautobase"☆19Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆32Updated 4 months ago
- ☆29Updated last year
- ☆19Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Model Evaluation Toolkit☆27Updated 6 years ago
- Data from the COVID Moonshot project☆20Updated last year
- A deep reinforcement learning library for conformer generation.☆19Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆14Updated 2 years ago
- Experimental small molecule hydration free energy dataset☆30Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated last month
- A Python toolbox to work with molecular similarity☆41Updated 10 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 4 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆17Updated 2 years ago
- Repository for Chemical Perception Sampling Tools☆20Updated 10 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago