Alternatives and similar repositories for molcloud:

Users that are interested in molcloud are comparing it to the libraries listed below

• volkamerlab / opencadd
  A Python library for structural cheminformatics
  ☆93Updated 11 months ago
• drorlab / pensa
  PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.
  ☆130Updated this week
• joofio / py4chemoinformatics
  Python for chemoinformatics
  ☆109Updated 3 years ago
• wlsong / PyLipID
  A python toolkit for analysing membrane protein-lipid interactions.
  ☆63Updated last year
• AstraZeneca / jazzy
  Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.
  ☆80Updated this week
• PDBeurope / arpeggio
  Calculation of interatomic interactions in molecular structures
  ☆83Updated 4 months ago
• ppqm / ppqm
  Enable cheminformatics and quantum chemistry
  ☆72Updated last year
• maccallumlab / meld
  Modeling with limited data
  ☆56Updated 2 months ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆114Updated 10 months ago
• reymond-group / map4
  The MinHashed Atom Pair fingerprint of radius 2
  ☆111Updated last year
• wolberlab / OpenMMDL
  Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes
  ☆73Updated this week
• OpenBioSim / biosimspace
  An interoperable Python framework for biomolecular simulation.
  ☆97Updated this week
• maccallumlab / martini_openmm
  ☆51Updated last year
• marrink-lab / vermouth-martinize
  Describe and apply transformation on molecular structures and topologies
  ☆105Updated this week
• GHeinzelmann / BAT.py
  The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…
  ☆185Updated this week
• openforcefield / openff-forcefields
  Force fields produced by the Open Force Field Initiative
  ☆143Updated 3 weeks ago
• Psivant / femto
  A comprehensive toolkit for predicting free energies
  ☆50Updated 3 weeks ago
• tdudgeon / simple-simulate-complex
  Simple protein-ligand complex simulation with OpenMM
  ☆74Updated last year
• volkamerlab / ai_in_chemistry_workshop
  ai_in_chemistry_workshop
  ☆73Updated 4 months ago
• getcontacts / getcontacts
  Library for computing dynamic non-covalent contact networks in proteins throughout MD Simulation
  ☆104Updated last year
• PatWalters / chem_tutorial
  ☆91Updated 3 years ago
• matteoferla / Fragmenstein
  Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse
  ☆180Updated last week
• chembl / FPSim2
  Simple package for fast molecular similarity searches
  ☆120Updated last week
• EBjerrum / scikit-mol
  scikit-learn classes for molecular vectorization using RDKit
  ☆146Updated 3 weeks ago
• Aouidate / Chemoinformatics-tutos
  Compilation of chemoinformatics and machine learning techniques
  ☆55Updated last year
• hesther / espsim
  Scoring of shape and ESP similarity with RDKit
  ☆208Updated last year
• dptech-corp / Uni-GBSA
  An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…
  ☆101Updated 2 months ago
• Gallicchio-Lab / AToM-OpenMM
  OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method
  ☆126Updated last week
• ghiander / novana
  Novana is a cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.
  ☆48Updated last week
• MDAnalysis / WorkshopMDMLEdinburgh2022
  ☆64Updated last year