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Here is an example of the agreed JSON format for monomers.
` {
"monomerType": "Backbone",
"symbol": "12ddR",
"rgroups": [
{
"alternateId": "R1-H",
…
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SMILES strings can store "disconnected molecules" like a ligand with a counter-ion. In OpenFF world, these should be treated as separate molecules - they should be parameterized separately, so they s…
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The DnD capabilities of openchemlib seem very limited -- the drop must be a string chemical MIME or possibly a java.lang.String for an "IDCode" (not sure what that is).
Does this mean that openche…
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**The display of organometal and coordination compounds is still a big mess**, even with the latest version of Ketcher and the ChemDrawJS plug-in, see attached picture for examples.
In many cases…
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I am trying to build PyMol from source and after build I get this error when running it.
I only used Win32 libs (freeglut, freetype, glew32, libpng, msgpack) and the build was successful.
C:\PyM…
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Some users have very large molecules, and currently, if we have more than 250 heavy atoms, we throw an error in order to prevent the program from becoming unresponsive.
This is okay as long as the …
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Hey there :wave:
I think this project is neat and I have some free time. Anything you would like added? Substructure search? Fingerprints?
bddap updated
3 years ago
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I click on the + button to create a new monomer and the dialogue box appears.
I enter information and click save.
I see the following error message.
![image](https://user-images.githubusercont…
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Is the impression correct that not all atom block fields from the Biovia documentation are supported (yet)?
In `atom.rs` under `pub struct Atom { ... }` you define `charge` (=CHG), `valence` (=VA…
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Based on this link [https://egonw.github.io/cdkbook/stereo.html#sec:stereo:bond](url), a simple molecule was constructed. but stereo information unvalaible when converting molecule to smiles. code to…