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To clarify, I used the command line [Sterimol](https://github.com/bobbypaton/Sterimol), but the algorithm it uses looks the same as wSterimol.
I was getting values for CHF2 and CHCl2 that seemed t…
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This issue tracks all the relevant tasks needed for the release of SMORES v1.0.0 and provides the context necessary for achieving this. This post is a living doc and will be kept-up-to-date as develop…
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Can potentially offload this to a separate function, but main translation function can't handle this additional complexity and still be understandable.
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I need to clarify some things:
So I'm playing around with the `origin` and the `partner` parameter. Here are you sayin the origin is the atom number and is that read in line by line into the file? …
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As the title suggests, is there any more in depth documentation on sterimol descriptors? Thank you so much.
-Montana Mendy
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# Documentation
The documentation for the sterimol descriptors is quite scarce. I'd add some details (or at very least link to the relevant section of the [Morfeus package](https://kjelljorner.gith…
RMeli updated
3 years ago
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Guilian can you update the sections for which I've added headers to the README? Also would be nice to show some graphics of sterimol and vectorised sterimol from pymol as well!
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Hi Im trying to calculate sterimol parameters for the example and keep getting the following error:
Traceback (most recent call last):
File "C:\Users\greg\AppData\Local\Schrodinger\PyMOL2\lib\si…
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Hi Dr Seth,
Could it be possible to apply the following rendering strategies to look into the kind of substructure captured by E3FP?
Here is one of the example for rendering the fingerprint bit …