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**_Issue 1_**
**Steps to Reproduce**
1. Create a structure on the canvas (e.g. chain).
2. Select one of the atoms.
3. Click the 'Periodic Table' button.
4. Click the 'Not List' radiobutton.
5…
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For non-trivial smarts, where charge can be easily determined (and has exactly one value for all possible variants) rdkit return 0 instead of expected value. Exempli gratia:
```
>>> m2=Chem.MolFromS…
rmrmg updated
12 months ago
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I am interested in using XingTian for multi-agent training with PPO algorithm in the [SMARTS](https://github.com/huawei-noah/SMARTS) environment. An example to use SMARTS environment is available [her…
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Hi @partridgejiang, thanks to your help I've developed an application that uses Indigo for SMARTS searching. It's available at https://baoilleach.github.io/smartersmarts-js/. I plan to write a blog po…
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Currently, this module relies on precomputed SMARTS data stored in specifically formatted csv files. Since SMARTS can only be used on Windows machines this significantly decreases the usefulness of t…
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This breaks the `[CH2:1]=[CH:2][CH:3]=[CH:4][CH2:5][H:6]>>[H:6][CH2:1][CH:2]=[CH:3][CH:4]=[CH2:5]` test case from http://www.daylight.com/meetings/summerschool01/course/basics/smirks.html.
Input:…
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Hi there,
I wanted to ask if it is possible to divide any given molecule into segments/groups which a user can define in a list/file with rdkit.
I'm a chemical engineer and want to apply the Marrero/…
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## **BUG REPORT**
**High Level Description**
The test `smarts/core/tests/test_renderers.py::test_multiple_renderers` causes a segmentation fault when run.
**SMARTS version**
0.4.18
**Previous…
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When i try to convert a molecular smiles string to a smarts string, some of the stereocenters in my molecule change. Example code:
```
import rdkit
from rdkit import Chem
s = '[NH2:1]-[C:2](=…