matteoferla / molecular_rectifier
Given an RDKit molecule that does not sanitise, correct it until it does
☆36Updated 9 months ago
Alternatives and similar repositories for molecular_rectifier:
Users that are interested in molecular_rectifier are comparing it to the libraries listed below
- Package for consistent reporting of relative free energy results☆37Updated 3 weeks ago
- ☆42Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆29Updated 5 years ago
- Advanced toolkit for binding free energy calculations☆32Updated 3 weeks ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆33Updated this week
- 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…☆51Updated 8 months ago
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆34Updated last year
- Experimental small molecule hydration free energy dataset☆30Updated 2 years ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆57Updated 11 months ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆66Updated last month
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆63Updated last month
- Sire Molecular Simulations Framework☆48Updated this week
- Updated version of Silicos-it's shape-based alignment tool☆40Updated 10 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago
- ☆29Updated last year
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆31Updated 4 years ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆22Updated last month
- ☆44Updated 4 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- ☆33Updated 4 months ago
- Set up relative free energy calculations using a common scaffold☆22Updated 5 months ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- A comprehensive toolkit for predicting free energies☆50Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- a high-throughput alchemical free energy execution system for use with HPC, cloud, bare metal, and Folding@Home☆24Updated this week
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 4 years ago
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆56Updated this week