FragIt / fragit-mainLinks
FragIt main repository
☆26Updated 5 months ago
Alternatives and similar repositories for fragit-main
Users that are interested in fragit-main are comparing it to the libraries listed below
Sorting:
- McDock: Simple Monte Carlo docking algorithm in C++☆10Updated 8 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 3 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Updated last week
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated 2 months ago
- Challenge details, inputs, and (eventually) results for the SAMPL8 series of challenges☆25Updated 3 months ago
- Tautomer ratios in solution☆26Updated 4 years ago
- A Python program for QM/MM Simulations based on the Perturbed Matrix Method☆26Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆28Updated 11 months ago
- Generate canonical molecule identifiers for quantum chemistry database☆23Updated 4 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- In-house tools for setting up arbitrary solute-solvent mixtures for simulation in GROMACS, Amber, OpenMM or other codes☆33Updated 4 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆25Updated 5 years ago
- Repository for Chemical Perception Sampling Tools☆21Updated last year
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Updated 9 months ago
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆33Updated 3 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 10 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆41Updated last year
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆13Updated 6 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆24Updated 9 months ago
- ☆31Updated last year
- ☆14Updated 2 years ago
- An automated framework for generating optimized partial charges for molecules☆39Updated 3 weeks ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated 2 weeks ago