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For the 1.0 release all previously deprecated functionality can be removed. They should be identifiable in the code base via a `DEPRECATED` in the docstring or a `DeprecationWarning` that is raised.
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In [tests_chembl.ipynb](https://github.com/TUCAN-nest/TUCAN/blob/bliss-canonicalization/tests/tests_chembl.ipynb) the function `graph_from_smiles()` is used to convert a SMILES string to a graph, whic…
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In fixed-sized Viewer molecule are not scaled to Viewer size. It is not a problem for small molecule but for big only part of structure is display. Is is possible somehow to force scaling big (which n…
rmrmg updated
4 years ago
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For the molfile given in #1 ([Panobinostat_lactate.sdf.txt](https://github.com/chembl/PP-WS/files/104834/Panobinostat_lactate.sdf.txt)) the POST endpoint http://scitegic.windows.ebi.ac.uk:9955/rest/ch…
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Hi @zachcp - I've managed to work out how to use chemdoodle to depict chemical structures in a data table within a shiny app. It's very minimalist but I've put the code on github:
https://github.com/…
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timedependent datasets are ignored so far.
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Hi,
During the workshop at the Danish Cancer Society a recurrent error appeared in some of the assistants. I am pasting here my terminal command and message:
XXXX:vmd-python XXXX$ python setup.p…
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```
DCD trajectory support is needed for native NAMD support. Unfortunately, DCD is
a very complicated format.
I guess the easiest would be to copy vmd* from the gromacs sources and change
the func…
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These files only contain topology information and seem to be widely used in bio-molecules simulations.
See here for a description: https://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-unix…
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Hi,
Please would you update structural data of CHEBI:17788 with the attached mol file.
Thanks,
Anne
Reported by: morgat