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Using `v3.7.4`.
The docs on `any_of` say "when used with a relay, it effectively load balances. Then goes on to say "when used with caches, it uses consistent hashing and if a node goes down it red…
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For forcefields such as tip4p, we can read the forcefield, and virtual sites are treated just the same as a site. The virtual site is then assigned an atomtype just the same via the forcefield, and th…
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Which, like other carbon-based materials, gives a current challenge... how do I search for them? Are they all properly annotated with SMILES? Can I also find derivatives using a good SMARTS, or should…
egonw updated
8 years ago
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**Is your feature request related to a problem? Please describe.**
Baseline `gym` environments(and baselines in general) require that there are scenarios available in order to automatically build the…
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**Describe the bug**
In some cases, when running a Reaction created from a SMARTS string, the stereo information is inverted next to the reactive center while it should be retained.
**To Reproduce…
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**High Level Description**
[I want the simulation scene will terminate after the termination conditions are met]
**Desired SMARTS version**
[e.g. 0.4.12]
**Operating System**
[ Ubuntu 18.04]
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If you type babel -H
you get
Open Babel converts chemical structures from one file format to another
Usage: babel [Options]
Each spec can be a file whose extension decides the format.
Optio…
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Hi all,
first thing first terrific work, lovely.
Now I do have a couple of question/suggestions
- When the reagents are defined [here](https://github.com/PatWalters/TS/blob/main/reagent.py) wou…
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brilliant your work. but I notice the main work(logic) may in the 'checkmol' which in the bin directory. I can't open it! how could I know the code? thank you very much !!!!!