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The distribution of my molecular types is imbalance. For instance, Type A molecules are crucial but scarce in number. When generating new molecules, how can I ensure that the new generated molecules b…
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## Features to be implemented
- [x] Required and forbidden atoms in automatic generation of atom list
- [x] More sophisticated atom list generation (agnostic to number of atoms)
- [ ] More sophis…
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The `viewer_compound` table needs to be de-duplicated.
This also needs the table referring to this table to be updated accordingly. This will need a series of SQL statements to be generated. The only…
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Hi,
Running
```
$ python -m mordred.tests
```
yields an error:
```
======================================================================
FAIL: mordred.tests.test_mordred_main.test_sd…
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**Describe the bug**
In principle, the total energy and force should have translational invariance under the periodic boundtry condition. When I translate a periodic system (water on graphene), the t…
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I have some not-huge molecules (a little bigger than the ones in this demo), and `mcismol`/`mcesmol` are taking more runtime than I care to allow to finish. Here's a demo that illustrates the problem:…
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Is it possible that ChemExper blocks an IP that sends too many requests? We were running an inventory `Batch processing` with `Read data from suppliers`. The first few entries go fine, then requests s…
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__ISSUE__
What types of issues do we want to check molecules for before submitting as part of a dataset? Maybe it would be best to separate these into a major and minor with major issues like undefin…
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**Is your feature request related to a problem? Please describe.**
We have a whole heap of unresolved problems in our AM1 methods, many of which I think that we can handle in one fell swoop:
* P…
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**In broad terms, what are you trying to do?**
The [COVID Moonshot](https://postera.ai/covid) and its successor, [ASAP](https://www.choderalab.org/news/2021/10/26/asap-avidd-proposal), are pursuing…