Description:
mandos 0.1.0
Mandos
A pragmatic tool for cheminformatics and drug discovery.
Example:
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 for more info.
New issues and pull requests are welcome.
Please refer to the contributing guide.
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License
For personal and professional use. You cannot resell or redistribute these repositories in their original state.
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