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Hello!
This is more of a question than an issue.
Let's say we want to simulate a protein-ligand complex. For the protein we use the Amber forcefield and for the ligand GAFF. However, the ligand…
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**Error when running:**
```
asap-ml build-dataset schnet --exp-file ~/ligand_filter_error.json \
--structures '/3c8a_complex.pdb' \
--ds-cache ~/dataset_cache_local.pkl \
--xtal…
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Create a template of the illustration card molecule. Functionality to be added later. To be used as a template for the illustrations page.
reference:
https://app.zeplin.io/project/5f89759b13eca85…
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Template for the storyboard player molecule. Separate pagination function as a different molecule?
reference:
https://app.zeplin.io/project/5f89759b13eca85c429c1161/screen/5f9bf5da994fa723b93007…
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Template for the storyboard cinema molecule.
reference:
https://app.zeplin.io/project/5f89759b13eca85c429c1161/screen/5f9bf5da994fa723b93007aa
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This collection would always have a parent molecule, and have one geometry, with optional provenance, i.e. from calculation a, generated from InChI using Open Babel, from structure resolver, etc.
cryos updated
5 years ago
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## Problem/Concern
Consider this as an epic, whose goal is to help users appreciate how the values they select in atoms and molecules will affect the overall accessibility of the resulting design…
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Molecule [mobley_3323117](https://github.com/MobleyLab/FreeSolv/blob/master/database.txt#L209) ([sulfolane](https://en.wikipedia.org/wiki/Sulfolane)) is written with the non-standard SMILES `C1CC[S+2]…
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## *Repository Creation Request*
Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.
1. #### Coordinating Institute: IIITH
2. #### Approver’…
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## 🐛 Bug
I tried to just read QM7 dataset - no featurizing, just download. I get a huge list of RDKit errors, which do not break processing, but are definitely worrying. This should be dealt with, …