Journal of Cheminformatics

Repositories

• useful-queries

  Collection of useful queries for journal editors
  Groovy 0 3 0 0 Updated Mar 22, 2020

• Chemical-Structure-Standardisation

  Forked from PharminfoVienna/Chemical-Structure-Standardisation

  This repository contains KNIME workflows used to standardise chemical structures
  Python GPL-3.0 1 0 0 0 Updated Jan 31, 2020

• transformer-cnn

  Forked from bigchem/transformer-cnn

  Transformer CNN for QSAR/QSPR modelling
  Python 3 0 0 0 Updated Jan 29, 2020

• mixtures

  Forked from cdd/mixtures
  TypeScript GPL-3.0 1 0 0 0 Updated Jan 28, 2020

• SAMPN

  Forked from tbwxmu/SAMPN
  Python 1 0 0 0 Updated Jan 6, 2020

• tmap

  Forked from reymond-group/tmap

  A very fast visualization library for large, high-dimensional data sets.
  C++ 6 0 0 0 Updated Dec 23, 2019

• jcheminform-author-guidelines

  J. Cheminform. Author Guidelines

  journal-of-cheminformatics author-guidelines
  CC-BY-4.0 2 3 2 4 Updated Nov 23, 2019

• graph-neural-networks-for-drug-discovery

  Forked from edvardlindelof/graph-neural-networks-for-drug-discovery
  Python MIT 7 0 0 0 Updated Oct 24, 2019

• cyby2

  Forked from stefan-hoeck/cyby2

  A library for writing chemical and biological data management systems
  Scala GPL-3.0 1 0 0 0 Updated Oct 24, 2019

• chem_scanner

  Forked from ComPlat/chem_scanner

  Extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files
  Ruby AGPL-3.0 1 0 0 0 Updated Oct 17, 2019

• craigplot

  Forked from peter-ertl/craigplot

  Craig plot 2.0
  JavaScript BSD-3-Clause 1 0 0 0 Updated Oct 3, 2019

• RClusters

  Forked from voicuadr/RClusters

  The rcdk and cluster R packages applied in drug candidate selection
  R 1 0 0 0 Updated Sep 15, 2019

• fragmentation_algorithm

  Forked from simonmb/fragmentation_algorithm
  1 0 0 0 Updated Aug 22, 2019

• fragmentation_algorithm_paper

  Forked from simonmb/fragmentation_algorithm_paper

  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  Python MIT 1 0 0 0 Updated Aug 22, 2019

• ACID

  Forked from fwangccnu/ACID

  Auto in silico Consensus Inverse Docking(ACID) is a web server mainly for drug repurposing based on the consensus inverse docking method, which is designed to evaluate the binding affinities between each protein and the given small molecule. ACID is open to the public and shows great potential.
  TSQL 1 0 0 0 Updated Aug 22, 2019

• openbabel

  Forked from openbabel/openbabel

  Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
  C++ GPL-2.0 248 0 0 0 Updated Jul 30, 2019

• ob-fragment-generation

  Forked from n-yoshikawa/ob-fragment-generation
  Jupyter Notebook MIT 6 0 0 0 Updated Jul 13, 2019

• Combining-Structural-and-Bioactivity-descriptors

  Forked from oml90/Combining-Structural-and-Bioactivity-descriptors

  files and scripts used for the study
  Python MIT 4 0 0 0 Updated Jun 25, 2019

• ng-b17r

  Forked from jianping-grp/ng-b17r
  TypeScript MIT 1 0 0 0 Updated Jun 25, 2019

• OPERA

  Forked from NIEHS/OPERA

  Free and open-source application (command line and GUI) providing QSAR models predictions as well as applicability domain and accuracy assessment for physicochemical properties, environmental fate and toxicological endpoints. ==================>Download the latest compiled version from the "releases" tab and run the executable installer.
  MATLAB MIT 12 0 0 0 Updated Jun 22, 2019

• b17r

  Forked from jianping-grp/b17r
  Python MIT 1 0 0 0 Updated Jun 21, 2019

• DLIGAND2

  Forked from sysu-yanglab/DLIGAND2
  C++ MIT 3 0 0 0 Updated Jun 3, 2019

• smartgraph_backend

  Forked from ncats/smartgraph_backend
  Java MIT 1 0 0 0 Updated May 29, 2019

• DrugEx

  Forked from XuhanLiu/DrugEx

  An exploration strategy improves the diversity of de novo drug design using deep reinforcement learning
  Python MIT 18 0 0 0 Updated May 10, 2019

• TeachOpenCADD

  Forked from volkamerlab/TeachOpenCADD

  TeachOpenCADD: a teaching platform for computer-aided drug design (CADD) using open source packages and data
  Jupyter Notebook 37 0 0 0 Updated Apr 10, 2019

• isicle

  Forked from pnnl/isicle

  In silico chemical library engine for high-accuracy chemical property prediction
  Python 5 0 0 0 Updated Mar 13, 2019

• ErtlFunctionalGroupsFinder

  Forked from zielesny/ErtlFunctionalGroupsFinder

  ErtlFunctionalGroupsFinder for CDK
  Java LGPL-2.1 4 0 0 0 Updated Mar 5, 2019

• indigo-bondorder

  Forked from allison-group/indigo-bondorder

  Bondorder and formal charge determination for molecules
  C++ MIT 2 0 0 0 Updated Feb 25, 2019

• mol-cycle-gan

  Forked from ardigen/mol-cycle-gan

  Mol-CycleGAN - a generative model for molecular optimization
  Jupyter Notebook MIT 12 0 0 0 Updated Feb 6, 2019

• data_curation_workflow

  Forked from DGadaleta88/data_curation_workflow
  5 0 0 0 Updated Jan 31, 2019