Alternatives and similar repositories for cheminfo-to-web:

Users that are interested in cheminfo-to-web are comparing it to the libraries listed below

• pdynamo / pDynamo3
  The pDynamo molecular modeling and simulation program
  ☆36Updated last month
• tbereau / auto_martini
  Automatic MARTINI parametrization of small organic molecules
  ☆66Updated 4 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• cole-group / FEgrow
  An Open-Source Molecular Builder and Free Energy Preparation Workflow
  ☆122Updated last week
• lmmpf / PyAutoFEP
  PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods
  ☆75Updated last year
• RMeli / spyrmsd
  📐 Symmetry-corrected RMSD in Python
  ☆93Updated 4 months ago
• chembience / chembience
  A Docker-based, cloudable platform for the development of chemoinformatics-centric web applications and microservices.
  ☆44Updated last month
• ricalessandri / Martini3-small-molecules
  Martini 3 small-molecule database
  ☆57Updated 7 months ago
• nglviewer / mdsrv
  MD trajectory server
  ☆34Updated last year
• alchemistry / alchemical-best-practices
  Best practice document for alchemical free energy calculations going to livecoms journal
  ☆69Updated last month
• mms-fcul / PypKa
  A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism
  ☆58Updated last year
• kassonlab / gmxapi
  (outdated) fork of https://gitlab.com/gromacs/gromacs
  ☆53Updated last year
• kienerj / pycdxml
  Tools to automatically convert and proccess cdx and cdxml files in python
  ☆41Updated 9 months ago
• deGrootLab / pmx
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
  ☆141Updated 3 months ago
• MobleyLab / benchmarksets
  Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
  ☆43Updated 3 years ago
• Actelion / openchemlib
  Open source Java-based chemistry library
  ☆94Updated last week
• openforcefield / smirnoff99Frosst
  A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format
  ☆28Updated 6 months ago
• delemottelab / InfleCS-free-energy-clustering-tutorial
  Python tutorial for estimating and clustering free energy landscapes with InfleCS.
  ☆28Updated 2 years ago
• maccallumlab / martini_openmm
  ☆53Updated last year
• qubekit / QUBEKit
  Quantum Mechanical Bespoke Force Field Derivation Toolkit
  ☆97Updated 8 months ago
• openforcefield / openff-bespokefit
  Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.
  ☆66Updated last week
• qusers / qligfep
  ☆49Updated last month
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year
• xchem / fragalysis-package
  A repo for analysis of ensembles of protein-ligand complexes
  ☆29Updated last month
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆81Updated last month
• YAMACS-SML / YAMACS
  Yasara plugins for Gromacs users
  ☆26Updated last year
• rdkit / UGM_2023
  Materials from the 2023 RDKit UGM
  ☆34Updated last year
• MobleyLab / blues
  Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling
  ☆33Updated this week
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆185Updated 2 months ago
• rinikerlab / Ensembler
  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…
  ☆52Updated 10 months ago