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Maybe add a file that contains VSEPR data (polarity, bond angles, number of lone pairs, structure name, etc). Its not very helpful to just draw out a suspicious lewis structure.
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In https://github.com/clash-lang/clash-compiler/issues/1536#issuecomment-919455557 I reported that some code caused me to get an internal error in reduceBindersCleanup. I had too-blindly copied code f…
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There are any future plans for ACEMD to support colinear lone pairs in NAMD Drude-like PSF format?
These are necessary for CGenFF 4.0 halogens.
See issue #853.
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Hi, I am new to openmm and I am having trouble getting drude forcefield to work on a protein capped with ACE and NME. My script uses modeller to add the extra drude particles and lone pairs as such:
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Hey there!
When reading SMILES strings using PIKAChU, @Mar-Gol ran into the following problem:
### Minimal example for reproduction:
```
>>> smiles = 'CCOC1=CC2=C(C=C1)S(=O)C(=C2C3=CC=CC=C3)C(…
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I recently discovered a bug in V8 where lone surrogates separated by a backreference (capturing undefined, because it hasn't captured anything yet) incorrectly match a combined surrogate pair (`new Re…
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RDKit Version: '2020.03.3'
Operating system: MacOS, Linux
Are you using conda? yes
If you are using conda, which channel did you install the rdkit from? conda-forge
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I wanted to q…
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**Is your feature request related to a problem? Please describe.**
When using a list option in the `pants.toml` incorrectly as dict, for example as below, I get a very unhelpful error message.
Wit…
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The `name` property of `File` objects is a `DOMString`, rather than a scalar value string. And although [there is no way to programatically create](https://github.com/web-platform-tests/wpt/issues/316…
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When an electron pushing arrow is started on a lone pair, the arrow object is an Arc in the object inspector and in the exported JSON. I think it should be an ElectronPushingArrow. In addition it wo…