cole-group / FEgrowLinks
An Open-Source Molecular Builder and Free Energy Preparation Workflow
☆130Updated 3 weeks ago
Alternatives and similar repositories for FEgrow
Users that are interested in FEgrow are comparing it to the libraries listed below
Sorting:
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆79Updated 2 years ago
- The official repository of Uni-pKa☆82Updated 6 months ago
- The public versio☆67Updated 2 years ago
- The Chemical Data Processing Toolkit☆98Updated this week
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆141Updated this week
- Benchmark set for relative free energy calculations.☆116Updated last year
- Enable cheminformatics and quantum chemistry☆76Updated last year
- ☆76Updated 2 years ago
- ☆65Updated 3 months ago
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆85Updated 3 months ago
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆48Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- The graph-convolutional neural network for pka prediction☆89Updated last year
- AI-powered Virtual Screening☆85Updated 2 years ago
- psi4+RDKit☆102Updated 5 months ago
- MDANCE is a flexible n-ary clustering package for all applications.☆79Updated 3 weeks ago
- 📐 Symmetry-corrected RMSD in Python☆107Updated last month
- ☆88Updated last year
- Open-source tool for synthons-based library design.☆82Updated 9 months ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Kinase-focused fragment library☆66Updated last week
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆160Updated 2 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆111Updated 2 weeks ago
- binding free energy estimator 2☆131Updated 3 weeks ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆68Updated 2 years ago
- BitBIRCH clustering algorithm☆111Updated 3 weeks ago
- ☆67Updated 2 years ago
- Best practice document for alchemical free energy calculations going to livecoms journal☆78Updated 2 weeks ago
- An open library to work with pharmacophores.☆46Updated 2 years ago