RDKitjs-legacy

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Bumps [json5](https://github.com/json5/json5) to 2.2.3 and updates ancestor dependency [jest](https://github.com/facebook/jest/tree/HEAD/packages/jest). These dependencies need to be updated together. Updates `json5` from 0.5.1 to 2.2.3 Release notes Sourced from json5's releases. v2.2.3 Fix:...

dependabot[bot]

Bumps [qs](https://github.com/ljharb/qs) and [qs](https://github.com/ljharb/qs). These dependencies needed to be updated together. Updates `qs` from 6.5.1 to 6.5.3 Changelog Sourced from qs's changelog. 6.5.3 [Fix] parse: ignore __proto__ keys (#428) [Fix]...

dependabot[bot]

Bumps [tar](https://github.com/npm/node-tar) from 4.4.0 to 4.4.18. Commits 3e35515 4.4.18 52b09e3 fix: prevent path escape using drive-relative paths bb93ba2 fix: reserve paths properly for unicode, windows 2f1bca0 fix: prune dirCache properly...

dependabot[bot]

Compilation test pickle failed with RDKit 2018.09.1

1

after adding in compiler.js 'libRDKitDepictor.so', 'libRDKitcoordgenlib.so', 'libRDKitmaeparser.so', and changing deps to 2018.09.1 there is an issue with pickle testcase: FAIL __tests__/rdchem/pickle.js ● Console console.log __tests__/rdchem/pickle.js:10 mol from Smiles console.log __tests__/rdchem/pickle.js:12...

thegodone

Substructure/similarity search functions?

6

I might be missing something, but the substructure and similarity functionality does not seem to be exposed in the current version of RDKitjs (it was accessible in the old version)....

flatkinson

thegodone

general comment on rdkit

1

The port of the python part is always more difficult ... we need to find a process for pure python code.

thegodone

var molecule=RDK.Molecule.fromSmiles(); var molecule=RDK.Molecule.fromMolfile(); var smiles=molecule.toSmiles(); var molfile=molecule.toMolfile(v3000); - by default: v2000, v3000 true / false var logP=RDK.Descriptors.logP(molecule); Fingerprints ? Minimisation ?

lpatiny