iwatobipen / rdk_confgen
☆20Updated 3 years ago
Alternatives and similar repositories for rdk_confgen:
Users that are interested in rdk_confgen are comparing it to the libraries listed below
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Tautomer ratios in solution☆25Updated 3 years ago
- ☆35Updated last year
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆29Updated this week
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆12Updated 5 years ago
- AutoGraph: autonomous graph based clustering of metabolite conformations☆12Updated 2 years ago
- ☆20Updated 3 months ago
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Shape-based alignment of molecules using 3D point-based representation☆20Updated 10 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago
- ☆33Updated 4 months ago
- Dynamic pharmacophore modeling of molecular interactions☆33Updated 8 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated 11 months ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆23Updated 7 months ago
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆27Updated 2 months ago
- The OpenMM Cookbook and Tutorials☆39Updated last year
- Synthetic Bayesian Classification☆40Updated 4 years ago
- ☆29Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water☆16Updated last year
- ☆11Updated 3 years ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 8 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 7 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆25Updated last year
- Workshop - Analysis of Molecular Dynamics Simulation Using Python☆17Updated 4 years ago