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Karina like Medline?PubMed Robel also downloads InChIKeys from PubChem and updates the InChIKey database in GlyGen.
Can you check where any new glycan that do not have InChIKey in GlyGen and let Robe…
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The install instructions on https://anaconda.org/nlesc/matchms don't work.
Trying
```shell
conda install -c nlesc matchms
```
It is unable to find the dependencies.
The install command `…
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I still completely disagree with the chemical compounds representation in ENPKG! I would use the full InChIKey as identifier for any chemical entity, in any case. And I would add a property like enpkg…
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The Java doc has a code example which says that the PubchemFingerprinter should be implemented like this:
```java
Molecule molecule = new Molecule();
PubchemFingerprinter fprinter = new Pubch…
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Trying to convert to/from InChI leads to wrong results for compound with SMILES
C#[N+]C(=CC1=CC=C(OC)C=C1)C(=CC1=CC=C(OS(=O)(=O)O)C=C1)[N+]#C
corresponding to https://pubchem.ncbi.nlm.nih.g…
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Please see issue #738 for background.
To support use in the visualisation framework, FeatureInfoAgent, and other tools, the 3D building process needs to be updated so that the `iri` of a building/f…
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**Describe the feature**
Exact atom-mapping can be provided by users or other atom-mapping tools. That is, the TS searching can start at known bond arrangement. Is it possible to add bond arrangeme…
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**Describe the bug**
When a set of spectra containing fingerprints computed with `add_fingerprint` is saved to file and loaded again, the fingerprint is read as string instead of as numpy array of va…
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Hi all,
I've been using MD for some time now on proteins only, but now I'm trying to run it with a ligand. I'm trying to use the GAFF force field to simulate the binding of HAP-18, a virus capsid m…
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Dear pypdb developers,
I am looking for an operation that retrieves non-polymer molecule information (chemical name, InChI, etc.) given a pdb code query. I noticed that the describe_chemical has be…