partridgejiang / cheminfo-to-web

Related projects ⓘ

Alternatives and complementary repositories for cheminfo-to-web

• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆137Updated 3 months ago
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆52Updated last year
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆98Updated this week
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆85Updated this week
• mcs07 / MolVS
  Molecule Validation and Standardization
  ☆161Updated 4 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆181Updated last week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆74Updated last year
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆94Updated 2 years ago
• nglviewer / mdsrv
  MD trajectory server
  ☆35Updated last year
• dseeliger / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆57Updated 3 years ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆44Updated 2 years ago
• Actelion / openchemlib
  Open source Java-based chemistry library
  ☆88Updated last week
• IanAWatson / Lilly-Medchem-Rules
  Implementation of Lilly Medchem Rules - J Med Chem 2012
  ☆84Updated last month
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆26Updated 2 years ago
• openmm / openmm-setup
  An application for configuring and running simulations with OpenMM
  ☆54Updated last week
• chemalot / chemalot
  chemalot: a command-line cheminformatics open-source package
  ☆37Updated last year
• DrrDom / rdkit-scripts
  rdkit scripts making life easier
  ☆60Updated 3 weeks ago
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆118Updated this week
• michellab / BioSimSpace
  Code and resources for the EPSRC BioSimSpace project.
  ☆77Updated 2 weeks ago
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆99Updated last year
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆54Updated 3 months ago
• rinikerlab / lightweight-registration
  ☆64Updated 3 weeks ago
• czodrowskilab / Machine-learning-meets-pKa
  ☆71Updated last year
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated 10 months ago
• volkamerlab / KinFragLib
  Kinase-focused fragment library
  ☆64Updated last week
• Mishima-syk / psikit
  psi4+RDKit
  ☆97Updated last year
• CharlesHahn / DuIvyTools
  A Tool to process and visualize the results of molecular dynamics simulations(GROMACS).
  ☆62Updated 3 months ago
• EliLillyCo / LillyMol
  LillyMol Public Code
  ☆92Updated 3 months ago
• katritchlab / V-SYNTHES
  ☆75Updated 2 years ago
• fhh2626 / BFEE2
  binding free energy estimator 2
  ☆108Updated last week