Metadata-Version: 2.1
Name: mandos
Version: 0.1.0
Summary: Get the biological targets of compounds.
Home-page: https://github.com/dmyersturnbull/mandos
License: Apache-2.0
Keywords: cheminformatics,chembl
Author: Douglas Myers-Turnbull
Maintainer: Douglas Myers-Turnbull
Requires-Python: >=3.8,<4
Classifier: Development Status :: 2 - Pre-Alpha
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Natural Language :: English
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Typing :: Typed
Provides-Extra: dev
Requires-Dist: chembl-webresource-client (>=0.10,<0.11)
Requires-Dist: pandas (>=1.1,<2.0)
Requires-Dist: pocketutils (>=0.3.2,<0.4)
Requires-Dist: requests (>=2.24,<3.0)
Requires-Dist: tomlkit (>=0.7,<1.0)
Requires-Dist: tqdm (>=4.48,<5.0)
Requires-Dist: typer[colorama] (>=0.3,<1.0)
Project-URL: CI, https://github.com/dmyersturnbull/mandos/actions
Project-URL: Documentation, https://mandos-chem.readthedocs.io
Project-URL: Issues, https://github.com/dmyersturnbull/mandos/issues
Project-URL: Repository, https://github.com/dmyersturnbull/mandos
Description-Content-Type: text/markdown

# Mandos

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A pragmatic tool for cheminformatics and drug discovery.

Example:

```bash
cat "VREFGVBLTWBCJP-UHFFFAOYSA-N" > compounds.txt
mandos search mechanism,activity,atc,trial,predicted compounds.txt
```

It will output a CSV file containing extended data and a simple text file of compound–predicate–object triples:

```
CHEMBL661 (alprazolam)  positive allosteric modulator  CHEMBL2093872 (GABA-A receptor; anion channel)
CHEMBL661 (alprazolam)  activity at                    CHEMBL2093872 (GABA-A receptor; anion channel)
CHEMBL661 (alprazolam)  activity at                    CHEMBL2096986 (Cholecystokinin receptor)
CHEMBL661 (alprazolam)  activity at                    CHEMBL4106143 (BRD4/HDAC1)
CHEMBL661 (alprazolam)  predicted at                   CHEMBL2094116 (Serotonin 3 (5-HT3) receptor)
CHEMBL661 (alprazolam)  predicted at                   CHEMBL4430    (Cytochrome P450 17A1)
CHEMBL661 (alprazolam)  phase-3 trial for              D012559       (Schizophrenia)
CHEMBL661 (alprazolam)  phase-4 trial for              D016584       (Panic Disorder)
CHEMBL661 (alprazolam)  phase-4 trial for              D016584       (Anxiety Disorders)
CHEMBL661 (alprazolam)  has ATC L3 code                N05B          (ANXIOLYTICS)
CHEMBL661 (alprazolam)  has ATC L4 code                N05BA         (Benzodiazepine derivatives)
```

**[See the docs](https://mandos-chem.readthedocs.io/en/latest/)** for more info.


[New issues](https://github.com/dmyersturnbull/mandos/issues) and pull requests are welcome.
Please refer to the [contributing guide](https://github.com/dmyersturnbull/mandos/blob/master/CONTRIBUTING.md).
Generated with [Tyrannosaurus](https://github.com/dmyersturnbull/tyrannosaurus).

