skearnes / rdkit-utils
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
- ☆45Updated 4 years ago
- Yet another ML method comparison☆17Updated 2 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Shape-based alignment of molecules using 3D point-based representation☆21Updated last year
- ☆43Updated 3 years ago
- ☆29Updated last year
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Utilities for interacting with PubChem☆18Updated 10 years ago
- Updated version of Silicos-it's shape-based alignment tool☆41Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆24Updated 5 months ago
- ☆37Updated last year
- Deep learning for compound price prediction☆19Updated 8 months ago
- Access to data for workshops and extended tests of MDAnalysis.☆17Updated 7 months ago
- MMTSB Tool Set☆31Updated 6 months ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆33Updated 3 weeks ago
- A Python toolbox to work with molecular similarity☆39Updated 8 months ago
- Synthetic Bayesian Classification☆41Updated 4 years ago
- Model Evaluation Toolkit☆27Updated 6 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆37Updated 3 weeks ago
- Implementation of the SolTranNet tool utilizing the molecular transformer to predict aqueous solubility☆37Updated 3 years ago
- ☆34Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- Funnel maker is a set of scripts that sets up funnel metadynamics simulations for protein-ligand binding with PLUMED and OpenMM.☆13Updated last year
- 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…☆53Updated last year
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆30Updated 2 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 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
- Repository for Chemical Perception Sampling Tools☆20Updated 8 months ago