-
Related to #180 but different enough to warrant its own issue:
I had a bit of a play with making sparser meshes using quads and triangles. [Here](http://fredludlow.com/ngldev/examples/webapp.html)'s …
-
Hello,
Would it be possible to create a GO term for the following catalytic activity: Endo-epsilon-(gamma-Gln)-Lys isopeptidase? This enzyme cleaves isopeptide bonds between the side chains of Lys …
-
#### Description
ValueError when doing validation with random forests
I'm trying to build a model that would predict the caco-2 coefficient of a molecule given its smiles string representation (…
-
Using MDAnalysis 0.9.0, I cannot write a MOL2 file if I loaded from anything that isn't a MOL2 file.
What steps will reproduce the problem?
``` python
import MDAnalysis; from MDAnalysis.tests.dataf…
-
Update the following URL to point to the GitHub repository of
the package you wish to submit to _Bioconductor_
- Repository: https://github.com/hidelab/pcxnData
Confirm the following by editing…
-
I use the java binding from openbabel 2.4.1. The OBMol.DeleteHydrogens(OBAtom atom) acted well the first time but if I do it the second time, It did really remove the hydrogends bonded to atom. Follow…
-
We need a list of wavelength bounds to create "chunks" of spectra.
Ideally, these would be well-motivated wavelengths of ~50A each, which hopefully correspond to distinct molecular regions or param…
-
# Description of the issue
A proton is missing on the right side; here is the correction:
ATP + H2O + L-Arabinose[e] ADP + L-Arabinose[c] + 2 H+ + Phosphate
[C10H12N5O13P3(4-) + H2O + C5H10O5 …
-
Hi -- thanks for this really great project! It's been super helpful to have access to the NGL viewer as an IPython widget.
Just wanted to point out that there are a couple of broken documentation lin…
-
I'm using the [ChemDoodle JSON format](https://web.chemdoodle.com/docs/chemdoodle-json-format/) to load my model data into 3Dmol via `addModel`. However, it seems like it's not possible to pass chain…