mandos 0.1.0
Get the biological targets of compounds.
License: Apache-2.0
Requires Python: >=3.8,<4
Keywords: cheminformatics,chembl

# 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).
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