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ichiprt1.c line 3714
makes a call to str_AuxTautTrans() which fills/uses any non-null arguments,
```
AT_NUMB *nTrans_n,
AT_NUMB *nTrans_s,
```
and then FREES non-nul…
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https://github.com/phnmnl/container-metfrag-cli-batch/blob/develop/Dockerfile#L24
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This concept is currently being used out in the wild but is not found in the schema. It seems sufficiently useful, and no term of same meaning already exists in schema.
Recommendation: add concept…
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(CHEBI:29943) The InChI for this record, oddly, seems to describe a different structure to the names/SMILES. The InChI appears to be for PH3(2+). For PH(2+) I think the InChI is InChI=1/HP/h1H/q+2
(…
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Many formats (SMI/InChI/SDF/Mol2/CML/HIN/XYZ[non-standard extention]) only support the storage of integer isotopes. This is a reminder to add support for storing these isotopes in these formats.
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The CHEMBL curie [CHEMBL.COMPOUND:CHEMBL3545252](https://www.ebi.ac.uk/chembl/compound_report_card/CHEMBL3545252/) gets mapped to [PUBCHEM.COMPOUND:148123](https://pubchem.ncbi.nlm.nih.gov/compound/Do…
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"metabolite_quantified": should be the ChemicalEntity object
"$ref": "#/definitions/ChemicalEntity",
"MetaboliteQuantification": {:
"additionalProperties": false,
"descriptio…
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I submitted my data (.csv) with correct names for each columns (Method, Compound, rt, Pubchem, inchi) and when I clicked on "Process and add data", there is a bug, the soft stop to work. Can you help …
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MOL files created using some software use the "single or aromatic" (6) and "double or aromatic" (7) bond types as described in http://accelrys.com/products/informatics/cheminformatics/ctfile-formats/n…
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This collection would always have a parent molecule, and have one geometry, with optional provenance, i.e. from calculation a, generated from InChI using Open Babel, from structure resolver, etc.
cryos updated
5 years ago