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**Configuration:**
- RDKit Version: 2020.03.1
- Operating system: Linux
- Python version (if relevant): 3.6.2
- Are you using conda? No
- If you are not using conda: how did you install th…
i-tub updated
4 years ago
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**Description**
Please describe what you are trying to do, what you have done so far, and what you could use help with.
I am attempting to use bespokefit to parametrize the torsions for a molecu…
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Validation track should just test that a policy can accept all shapes of observation (e.g. 0 length waypoint arrays)
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I think it would be good to write up what belongs in a format method vs. a print method. Mostly conveying that, when in doubt, put the smarts in the format method and do as little as possible in print…
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### The problem
I've 3 cameras (2 Netatmo Presence and 1 Netatmo Welcome) connected with my own client ID.
All stream works except one Presence (camera_terrasse - 70:ee:50:85:42:78)
I've tested to …
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Since you can now duplicate up to x7, it would be very nice to allow you to hold up to 20 smarts/megas. There should be a slider that would allow raising the max cap of secondaries.
(I believe this w…
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## **BUG REPORT**
**High Level Description**
Hi! Why does the latest version still have this bug?
**SMARTS version**
[0.4.17]
**Error logs and screenshots**
![image](https://user-images.gi…
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The data files used computing logP and MR (data/logp.txt, data/mr.txt) have errors in them (some appear to be misinterpretations of the original source paper, but some are just plain errors).
Some …
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## Goal
`Definitions` access is done immutably.
This means that fetching `Implementation` or `Type` must already be added to the `Defintions`.
Since adding types and impls may require other impor…
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There is an issue for substructure match function. I got true value even if the substructure is not in the query molecule.
Please include a minimal reproducible example (AKA a reprex). If you've ne…