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Dear all,
thank you for Ketcher! It is very easy to draw even more complex formulae.
I couldn't find an option to have lone electron pairs drawn, e.g., two pairs at oxygen. However, the informatio…
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When using certain content, I am experiencing a rendering issue with the `mathpix-markdown-it` library. While simple expressions render correctly, more complex expressions fail to display as expected.…
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OpenSMILES uses `@` and `@@` to denote tetrahedral chirality. In some cases not all vertices of a tetrahedron correspond to atoms, but rather to lone pairs. The v1.0 of the specification does not spec…
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Messing with the charge button, it gives me the option to add radicals, but I can't draw out lone pairs. Other libraries have similar functionality to add multiple lone pairs to an atom. Similar to ho…
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This is a request for clarification for Open Babel-produced SMILES.
## Environment Information
Open Babel version: 3.1.1
Operating system and version: Debian unstable
## Question
What is the …
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If I run a pair interaction of a PDB structure with lone pairs, NAMD 2.14 will crash with the following error:
```
FATAL ERROR: Low global exclusion count! (19976 vs 19978) System unstable or pair…
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FATAL ERROR: redistrib lone pair forces: no Lphost exists for LP 15891
My ligand have lone pairs. I set the "lonepairs on" in the .conf file and it run smooth however sometimes it give the above er…
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I am trying to convert [RMG adjacency list](https://reactionmechanismgenerator.github.io/RMG-Py/reference/molecule/adjlist.html) molecule specifications into 3D structures, and I've been running into …
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The multisite water models include a [`LONEPAIR`](https://github.com/choderalab/openmm-forcefields/blob/master/charmm/toppar/non_charmm/toppar_water_ions_tip4p.str#L81) card to direct the placement of…
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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.