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The below code in MeMoModel crashes when `sum(mask)` is 0:
mod1_inchis.loc[mask1,'charge'] = mod1_inchis.loc[mask1,'Mol'].apply(Chem.GetFormalCharge)
mod1_inchis.loc[mask1,'…
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Datagrok uses [RDKit minimal lib](https://github.com/rdkit/rdkit/tree/master/Code/MinimalLib) for cheminformatics related calculations. Minimal lib is limited to a subset of features presented in [RDK…
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Is there a way to process SMILES using the inchi executable?
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Anytime we want to change the version, we need to change it in many places (aka https://en.wikipedia.org/wiki/Shotgun_surgery), e.g., https://github.com/IUPAC-InChI/InChI_Dev/commit/87e5b133d68a7a58cb…
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- [ ] Methods to be used for validation:
- CheckINCHIKey
- CheckINCHI
Not a part of milestone 1
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- [ ] Manually check the validity of these InChi string and key via Pubchem
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I wonder if there is already a way to create a reaction InChI or am I just not finding it.
Or is it planned to integrate this in future, since RInChI is part of the JNA InChI?
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I have been using both the `rcdk` and the `rinchi` packages in my work. Thank you for creating them. The other day I decided to download the latest version of the `rcdklibs` package. I encountered a p…
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In the next few days, I am going to submit a PR to introduce [InChI](https://www.inchi-trust.org/) support as a new `Format` class (read and write support currently added). All the code for generating…
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There's three slightly different molecular structures that any one compound could have. I'm also aware that there is an intention of having different compound uuids to represent various states of the…
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## Metabolite matching
I just had an idea for a routine to merge the different levels of information we have in the metabolite matching procedure. It is not completely thought through, but provides…