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@jcheminform

Journal of Cheminformatics

Journal of Cheminformatics is an open-access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modelling.

Pinned

  1. jcheminform Public

    Repository to track public questions, comments, feature requests, etc.

    6 1

  2. jcheminform-author-guidelines Public

    J. Cheminform. Author Guidelines

    3 3

  3. checklists Public

    Repository with checks authors and reviewers can perform.

    2 1

  4. markdown-jcheminf Public template

    Forked from tarleb/markdown-jcheminf

    This repository contains a Markdown template for Research type articles for the Journal of Cheminformatics.

    Lua 6 3

  5. jcheminform-kb Public

    Knowledgebase of info around the Journal of Cheminformatics

    1

  6. jcheminform-reviewer-guidelines Public

    Reviewer Guidelines

    1

Repositories

  • SwinOCSR Public

    SwinOCSR: end-to-end optical chemical structure recognition using a Swin Transformer

    Python 0 1 0 0 Updated Jun 20, 2022
  • pikachu Public

    Python-based Informatics Kit for Analysing Chemical Units

    Python 0 MIT 9 0 0 Updated Jun 8, 2022
  • RanDepict Public

    This repository contains RanDepict, an easy-to-use utility to generate a big variety of chemical structure depictions (random depiction styles and image augmentations) based on RDKit, CDK and Indigo.

    Python 0 MIT 5 0 0 Updated Jun 6, 2022
  • ontorxn_tools Public

    Chemical reaction network knowledge graphs: the OntoRXN ontology (copied from https://gitlab.com/dgarayr/ontorxn_tools.git)

    Python 0 0 0 0 Updated May 31, 2022
  • ontorxn Public

    Chemical reaction network knowledge graphs: the OntoRXN ontology (copy of https://gitlab.com/dgarayr/ontorxn)

    0 1 0 0 Updated May 31, 2022
  • compound-registration-pipeline Public

    canSAR chemistry registration and standardization pipeline (replicated from https://gitlab.icr.ac.uk/cansar-public/compound-registration-pipeline)

    0 0 0 0 Updated May 29, 2022
  • AMADAR Public

    Supporting "AMADAR: a python-based package for large scale prediction of Diels–Alder transition state geometries and IRC path analysis", Journal of Cheminformatics 2022, 14:39

    Python 0 GPL-3.0 1 0 0 Updated May 23, 2022
  • cmmrt Public

    Probabilistic metabolite annotation using retention time prediction and meta-learned projections

    Python 0 1 0 0 Updated May 22, 2022
  • Off-target-P-ML Public

    This repository contains the necessary scripts to derive off-target models through (1) A neural network framework based on Keras and Tensorflow (2)An autmomated machine learning framework based on AutoGluon

    R 0 3 0 0 Updated May 6, 2022
  • Imputation_Paper Public

    Analysis of the benefits of imputation models over traditional QSAR models for toxicity prediction

    Python 0 MIT 1 0 0 Updated Apr 28, 2022
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