A python package for lead generation and optimization of small molecules

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  • License: Apache Software License (Apache License 2.0)
  • Author: Alejandro Martínez León
  • Tags science , chemistry , biology , drug-design , chemoinformatics , genetic algorithm
  • Requires: Python <4, >=3.8
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binder

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Dependencies

rdkit crem Meeko

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Description

MolDrug is a python package for lead generation and optimization of small molecules. It use a Genetic Algorithm (GA) as searching engine in the chemical space and CReM library as chemical structure generator.

You can try it out prior to any installation on Binder.

Documentation

The installation instructions, documentation and tutorials can be found online on ReadTheDocs.

Issues

If you have found a bug, please open an issue on the GitHub Issues.

Discussion

If you have questions on how to use MolDrug, or if you want to give feedback or share ideas and new features, please head to the GitHub Discussions.

Citing MolDrug

Please refer to the citation page on the documentation.

Project details

Verified details

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Maintainers
Avatar for ale94mleon from gravatar.com ale94mleon

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Project links
Meta
  • License: Apache Software License (Apache License 2.0)
  • Author: Alejandro Martínez León
  • Tags science , chemistry , biology , drug-design , chemoinformatics , genetic algorithm
  • Requires: Python <4, >=3.8
Classifiers

Release history Release notifications | RSS feed

3.7.3

3.7.2

3.7.1

3.7.0

3.6.1

3.6.0

3.5.0

3.4.0

3.3.0

3.2.5

3.2.2

3.2.0

3.1.0

3.0.3

3.0.1

3.0.0

2.1.12

2.1.7

2.1.0

2.0.0

1.1.0

1.0.2

1.0.0

This version

0.1.0

0.0.4.post1.dev0 pre-release

0.0.3.post1.dev0 pre-release

0.0.2.post1.dev0 pre-release

0.0.1b9 pre-release

0.0.1b8 pre-release

0.0.1b6 pre-release

0.0.1b5 pre-release

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