Alternatives and similar repositories for ChemSpiPy

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

• mcs07 / CIRpy
  Python wrapper for the NCI Chemical Identifier Resolver (CIR)
  ☆126Updated last year
• cinfony / cinfony
  Simplified and standard interface to a number of cheminformatics toolkits
  ☆88Updated last year
• markovmodel / pyemma_tutorials
  How to analyze molecular dynamics data with PyEMMA
  ☆76Updated 6 years ago
• choderalab / openmoltools
  An open set of tools for automating tasks relating to small molecules
  ☆67Updated 3 years ago
• pnnl / isicle
  In silico chemical library engine for high-accuracy chemical property prediction
  ☆60Updated 2 months ago
• Autodesk / notebook-molecular-visualization
  2D and 3D molecular visualization in Jupyter notebooks using 3DMol.js and D3.js
  ☆81Updated 7 years ago
• OpenSourceMolecularModeling / OpenSourceMolecularModeling.github.io
  Catalog of Open Source Molecular Modeling Projects
  ☆102Updated 5 months ago
• mcocdawc / chemcoord
  A python module for manipulating cartesian and internal coordinates.
  ☆81Updated 3 weeks ago
• gorgitko / molminer
  Python library and command-line tool for extracting compounds from scientific literature. Written in Python.
  ☆47Updated 5 years ago
• lewisacidic / scikit-chem
  A high level cheminformatics package for the Scientific Python stack, built on RDKit.
  ☆64Updated 5 years ago
• apahl / rdkit_ipynb_tools
  RDKit Tools for the IPython Notebook
  ☆46Updated 6 years ago
• MobleyLab / GuthrieSolv
  Experimental small molecule hydration free energy dataset
  ☆30Updated 3 years ago
• GrossfieldLab / loos
  LOOS: a lightweight object-oriented structure analysis library
  ☆125Updated 3 months ago
• TinkerTools / tinker
  Tinker: Software Tools for Molecular Design
  ☆142Updated 3 weeks ago
• rdkit / UGM_2016
  Materials from the 2016 RDKit UGM
  ☆40Updated 8 years ago
• apahl / mol_frame
  Chemical Structure Handling for Pandas DataFrames
  ☆33Updated 2 years ago
• Amber-MD / pytraj
  Python interface of cpptraj
  ☆181Updated 5 months ago
• datreant / MDSynthesis
  a logistics and persistence engine for the analysis of molecular dynamics trajectories
  ☆30Updated 5 years ago
• lukasturcani / stk
  A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …
  ☆266Updated 7 months ago
• whitead / molbloom
  Molecular bloom filter tool
  ☆120Updated 2 months ago
• choderalab / yank
  An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.
  ☆186Updated 2 years ago
• bio-phys / MDBenchmark
  Quickly generate, start and analyze benchmarks for molecular dynamics simulations.
  ☆79Updated 10 months ago
• nglviewer / mdsrv
  MD trajectory server
  ☆34Updated 2 years ago
• jchodera / statmech-for-biochemists
  A primer on statistical mechanics for biochemists
  ☆46Updated 2 years ago
• MobleyLab / basic_simulation_training
  A document for the Living Journal of Computational Molecular Science (LiveCoMS) which describes basic training for molecular simulations …
  ☆114Updated 6 years ago
• kmansouri / OPERA
  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy as…
  ☆101Updated last week
• ReactionMechanismGenerator / RMG-database
  The database of chemical parameters used with Reaction Mechanism Generator
  ☆109Updated this week
• IUPAC / Dissociation-Constants
  This repository includes pKa data digitized and curated from reference books published by IUPAC.
  ☆63Updated 2 months ago
• avirshup / py3dmol
  ☆123Updated 8 years ago
• mosdef-hub / mbuild
  A hierarchical, component based molecule builder
  ☆193Updated last week