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It could be very useful, for example when generating molecules from smiles, to add the posisbility of optimizing a structure with xtb this can be done as follows:
(see https://github.com/pgasparo/s…
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A consequence of the fix for #3597 is that we now output atom coordinates to V3000 mol blocks with a fixed number of decimal points. So we get things like this:
```
M V30 1 C -2.812500 1.919600 0.0…
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Dear Matt,
sorry for spamming this page!
I have an issue when computing the canon tautomer of ibuprofen, see below the test code.
The chirality definition is lost upon processing.
Could …
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**Configuration:**
- RDKit Version: 2018.09.1
- Operating system: Windows10 subsystem linux debian
- Python version (if relevant):
- Are you using conda?
- If you are using conda, wh…
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**Configuration:**
- RDKit Version:
- Operating system: 2020.09.1
- Python version (if relevant): 3.6.7
- Are you using conda?: Nope
**Description:**
In enumerating virt…
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1. Add support of double and triple bonds (check the breaking bond)
2. Add support of ligands change (do we really need it?)
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**Description:**
Allow the user to provide a new set of allowed valences that will update the PeriodicTable structure.
Suggestion from the 2018 RDKit UGM from @kemaeleon (Maria Brandl).
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Hi,
I use rdkit.js to generate svg and I would like to attach a dom listener on atom (ellipse) to listen for clicks. But I can't identify the ellipse because it hasn't css class. However, bond (path)…
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Hi iwatobipen,
and thanks for a cool tool.
I started experimenting with it to generate some glycoside conformations and noticed that chirality is not respected during this.
See attached image…
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Calling MolToSmiles on the same molecule concurrently from multiple threads can result in undefined behavior.
For me, that ub usually manifests as a process exit with `signal: 6, SIGABRT` but behav…
bddap updated
2 years ago