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After training the model, how can we load it again and reuse it for generating new molecules (e.g. SMILES)? I hope you can tell me how write a program for reusing it, thanks in advance
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I was runing train.py with recent installation of libraries. I think there is a mismatch of versions such that im getting
```
File "../venv2023/lib/python3.8/site-packages/deepchem/feat/graph_dat…
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It has been observed that tetrahedral chirality setting at anomeric centers changes randomly in print via `Chemistry::OpenSMILES::Writer::write_SMILES()`. Failcase: `N[C@@]12NC(N[C@]2(NC(N1))N)`.
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 2.4.1 (installed using `conda install -c openbabel openbabel`)
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Considering a peptide sequences, the SERINE residue is recognized and converted correctly (from Smiles string to any 3D structure) at any position EXCEPT the last one.
In other words. when its smiles…
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Currently large MS/MS datasets are handled as lists of `Spectrum` objects.
We might want to consider an own `Spectra` (or differently named) dataset class with more functionality than the simple li…
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@phraenquex this is an interim fix until we have specifications/framework in place for ticket #1234 (yellow release).
Data curation/tagging is going to be extremely difficult if done by SMILES. …
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All cards from this SLD appear to be missing: https://secretlair.wizards.com/us/product/758584/pride-across-the-multiverse
1x Borderless Alesha, Who Smiles at Death
1x Borderless Bearscape…
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It would be great if Ketcher supported [dative bonds](https://www.rdkit.org/docs/RDKit_Book.html#dative-bonds). We could either try to add this functionality ourselves or find another editor that alre…
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RDKit embeds structures containing several cyclohexanes dreadfully. The easiest way to avoid this is to prepare the library containing SMILES-geometry data (in terms of BoundMatrix). However, this is …