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Details at [issuetracker.google.com/74097108](https://issuetracker.google.com/74097108)
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enable the generation of 3D geometries from SMILES and InChIs (e.g. using Openbabel or RDkit) to visualize
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We are able to add annotation from pubchem with the derive_annotation_from_compound_name. This is only run, when there is not yet any smiles or inchi in the metadata.
As an extra check we could chec…
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Needs to work with any format (SMILES, inchi, Chembl ID).
Implementation needs to be part of the Chem package.
Usability needs to be polished (connection between the sketched molecule and the text, …
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Entry of the (albeit inappropriately) flat 2D taxol structure found at NCI/CADD [http://cactus.nci.nih.gov/chemical/structure/taxol/file?format=sdf&get3d=True](http://cactus.nci.nih.gov/chemical/struc…
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See https://data.enanomapper.net/compound/145/conformer/264
![image](https://cloud.githubusercontent.com/assets/26721/17849921/44c87b1c-685b-11e6-88fb-5097399f4d43.png)
egonw updated
7 years ago
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Until https://github.com/lotusnprod/lotus-search/commit/ffcd80bd3363568aa8d779f57fa878f835cb0251 we were using the original SMILES and not the standardized one. But descriptors, InChI(Keys), etc are g…
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A. Generation of InChI from structure
- [ ] GetINCHI | `int INCHI_DECL GetINCHI(inchi_Input *inp, inchi_Output *out)`
- [ ] GetINCHIEx
- [ ] FreeINCHI
- [ ] Free_inchi_Input
- [ ] Get_inchi_Inp…
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As noted in #456 there are many cases of 2 chebis having the same inchi
One way to tackle this is to break down into cases where we can use the structure of the inchi. For example, these are cases …
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* https://github.com/google/oss-fuzz
* https://github.com/google/oss-fuzz/tree/master/projects/inchi
* https://bugs.chromium.org/p/oss-fuzz/issues/list?q=inchi