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Looking at elementary's implementation of this, it appears it's up to the apps to provide the smarts in choosing a color. From there all that needs to be done is to add a new class to the tabbar and t…
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-`'Question: What is the count of hexamethylene in the molecule with InChI InChI=1S/C19H28O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h15-17,21H,3-11H2,1-2H3?\nConstraint: re…
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Reported by: Marta Stepniewska-Dziubinska
Mailing list thread: http://www.mail-archive.com/rdkit-discuss@lists.sourceforge.net/msg05738.html
Example:
```
In [6]: rdFMCS.FindMCS((Chem.MolFromSmiles('…
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**Describe the behavior you would like added to Foyer**
After discussions with @umesh-timalsina and @daico007 , It occurred to me that we might be able to include various grammars as plug-ins for foy…
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We might consider adding a molecule set that provides coverage of post-translational modifications of proteins (e.g. phosphorylation of Ser/Tyr/Thr residues, methylation of lysines, etc.).
One way …
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https://www.frontiersin.org/articles/10.3389/fphar.2021.675350/full
Table 3 of this data needs to be added as a node.
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David Cerutti 22:38
Testing the script for computing energies, it is now getting stuck at HID, HIE, and HIP. I have commented those out and the thing picks up right at ILE, then LEU, up to TRP (tho…
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**High Level Description**
Actionspace MPC tire stiffness model
**Desired SMARTS version**
Not Applicable
**Operating System**
Windows, Linux
**Problems**
Tire stiffness is required to …
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A lightweight python version of ZStruct to enable custom reaction coordinate generation.
Powerful new Smarts matching, conformation generation, and many other options via the openbabel/pybel inter…
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Add more "smarts" to caption generation
e.g. New Sentences should usually start a new caption line.
Beware of end-of-caption edge cases (there are many...)
See
https://github.com/classtrans…