Goodman-lab / DP5
Python workflow for DP5 and DP4 analysis of organic molecules
☆180Updated last year
Alternatives and similar repositories for DP5:
Users that are interested in DP5 are comparing it to the libraries listed below
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆172Updated last year
- gmx_MMPBSA is a new tool based on AMBER's MMPBSA.py aiming to perform end-state free energy calculations with GROMACS files.☆236Updated last month
- the simple alchemistry library☆202Updated last month
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆275Updated 11 months ago
- Interactive data analysis and visualisation with chemical intelligence☆104Updated this week
- A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).☆63Updated 5 months ago
- OFFICIAL: AnteChamber PYthon Parser interfacE☆212Updated this week
- A Python wrapper for PaDEL-Descriptor software☆190Updated last year
- tools for GROMACS☆101Updated 3 months ago
- A python package for chemical space visualization.☆129Updated last month
- clusterize molecular dynamic trajectories (amber, gromacs, charmm, namd, pdb...)☆111Updated 8 months ago
- Interaction Fingerprints for protein-ligand complexes and more☆380Updated 3 weeks ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆271Updated last week
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆180Updated last month
- Software package for computer aided synthesis planning☆217Updated last year
- An open tool implementing some recommended practices for analyzing alchemical free energy calculations☆123Updated 7 months ago
- Auto3D generates low-energy conformers from SMILES/SDF☆152Updated 5 months ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆140Updated last month
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆135Updated 2 weeks ago
- Tutorials to learn how to work with the RDKit☆275Updated last year
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆323Updated this week
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆181Updated last year
- binding free energy estimator 2☆109Updated last month
- Interface for AutoDock, molecule parameterization☆216Updated this week
- Simple RDKit molecule editor GUI using PySide☆140Updated last week
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆257Updated this week
- Some useful RDKit functions☆154Updated 3 weeks ago
- ChEMBL database structure pipelines☆197Updated 4 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆242Updated 3 months ago
- Python interface of cpptraj☆173Updated this week