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[test.txt](https://github.com/oddt/oddt/files/4696800/test.txt)
I am calculating electroshape FPs for the attached molecule (3D sdf). Calculated FPs seems to change from version 0.5 to 0.7 of your …
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I will like to request that AmberMD (http://ambermd.org/) as a package be part of the compchem galaxy tools. It provides special features for nucleic acid simulation.
Thanks
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**Is your feature request related to a problem? Please describe.**
It would be useful for the toolkit to support creating `Molecule` objects from [InChI](https://iupac.org/who-we-are/divisions/divisi…
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Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/pmoulos/metaseqR2
Confirm the following by editin…
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https://chem.libretexts.org/Courses/University_of_Arkansas_Little_Rock/ChemInformatics_(2017)%3A_Chem_4399%2F%2F5399
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I am not using webchem actively and I can't bring up the time that webchem deserves anymore.
I am looking for a maintainer & developer to take over.
@sckott, do you know of anybody from the ropens…
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Hello!
Can you tell me please is there a simple way to split molecules in IAtomContainers if .MOL file contains several molecules?
[1.MOL.txt](https://github.com/cdk/cdk/files/3701919/1.MOL.txt)
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Basic integration of DragoNN models with DeepChem contrib was just merged in #979. There's a good chunk of work that will have to be done to improve integration. Let's use this issue to coordinate wor…
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I guess something in the TS response has changed with 19.09?
```
(18/670) Installing repository anova from lecorguille to section "Statistics" at revision bcd05315efc5 (TRT: 0:01:34.047112)
Trace…