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Either
- Implement minimalistic visualisation using `ThreeJS` and/or `GLVisualise`
or
- get `chemview` to work under Julia
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I need to process large amount of SDF format files, each has multiple molecules, filter them by the total atom numbers, return the molecules as python objects.
Below is my code:
`mols = [mol for mol…
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Dear,
I tried to install openbabel using following command.
"conda install -c https://conda.binstar.org/patrickfuller openbabel"
Python biding works well, but when I tried to import pybel segmentation…
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I followed the instruction page of openbabel installation, cmake with python binding like this,
"cmake ../openbabel -DEIGEN2_INCLUDE_DIR=/home/vagrant/Downloads/eigen-eigen-b23437e61a07 -DPYTHON_BINDI…
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Maciej , I tried to implement oddt to student teaching with ipython notebooks and faced with wired thing:
I loaded protein
```
for ps in oddt.toolkit.readfile('pdb','/tmp/1lmp.pdb'):
if ps.molw…
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RDKit allows ring closures after a branch, like:
```
>>> Chem.CanonSmiles("C(I)1.N1")
'NCI'
```
This is not a Daylight SMILES, I think, because theory.smiles.html says "The [ring] bonds are numbered…
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Try to see if my installation works using script in your paper, but autodockvina gives error. Is the parameters passed to vina normal? Thanks!
from oddt.virtualscreening import virtualscreening as vs…
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Hi,
Recent changes by @jnavila to svgdepictor (exactly commit 50526e562180169cdfaa5110732cab7f450ec3a4 from #207) introduced a bug, which results in segfault. The easiest way to reproduce it is to wr…
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This is the error log:
```
Scanning dependencies of target bindings_python
make[2]: *** No rule to make target `/home/connie/anaconda/envs/_build_placehold_placehold_placehold_placehold_placeh/lib/li…
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```
What steps will reproduce the problem?
1. Trying to calculate MACCS fingerprints from pybel fails, stating that it's
not a supported
fingerprint
Please provide any additional information below.…