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how to use my gromacs gpu woth biobb instead of conda gromacs??????????/
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- RDKit Version: 2020.03.1
- Operating system: Mac OS X 10.14.6
- Python version (if relevant): 3.7.3
- Are you using conda? Yep
**Description:**
I am trying out the new SVG depiction code.…
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Hi, is there a special version of RDKit that we need to install to get the OpenMM plugins?
For example the ipynb created by @ptosco here: https://gist.github.com/ptosco/7feeda611f6bfd1095fecc2b07a7…
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The mol2 writer could offer the possibility of compatibility with chemoinformatics tools (e.g. openbabel, rdkit).
Rdkit expects Corina atom types or Tripos sybyl (not as assured): http://rdkit.org/…
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First of all, many thanks for this fantastic piece of software! I'm completely amazed about the speed of this ANN method.
The problem I have to deal with requires support of ultra-high dimensional …
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Dear author,
I tried to use this library and some problems have occurred.
1. Required library
'pip install jpype', it should be 'pip install jpype1'
2. jar location
The original location o…
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It must be useful for many competitions for processing chemoinformatics data, but I've struggeled to install it to a kernel.
https://www.rdkit.org
Would also be pleased to have an insight on how c…
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I'm using NgramCNN mode to train on chemoinformatics dataset. As reported in the paper that graphs can be augmented in preprocessing stage. But unable to produce extend graph number. So i tried to cha…
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**Description:**
When reading a SMILES file with SmilesMolSupplier, if there is a parse error on the last line, the error is not easy to catch. It appears that the iterator finishes the loop befor…
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Hi partridgejiang
I discover kekele.js today and I find it amazing specially the 3d structure [generator](http://partridgejiang.github.io/Kekule.js/demos/demoLauncher.html?id=openBabelGen3D).
I just…