-
Hi,
This is great, I was looking for something to depict compound structures well in a shiny app and this is perfect. Had you considered removing the rJava dependency though (thru rcdk) since this a…
-
I cleaned up a little bit the library but seems to me something is not normal
In line
https://github.com/cheminfo-js/visualizer-helper/blob/c5b37afbaa52911e4cdfe8d4670d62f3afa88aa4/eln/MF.js#L37
We…
-
The rendering of the molecules where broken between those 2 versions for the view
https://my.cheminfo.org/?viewURL=https%3A%2F%2Fmydb.cheminfo.org%2Fdb%2Fvisualizer%2Fentry%2F7cead2ae3da71090cb17baa3…
-
Hi
CHEBI:71190 contains non-visible non-ascii characters at the top of its mol file.
`od -c ChEBI_71190.mol | head` to view this.
`perl -i -pe 's/[^[:ascii:]]//g' ChEBI_71190.mol` to fix this.
This …
-
indigo.setOption("ignore-noncritical-query-features", True) does not work when using indigo.iterateSDFile. I still get the 'molfile loader: only a query can have stereo care box' error.
-
So for a course we want to instruct students to write a piece of python that retrieves mol files from PubChem or other services (like the NIH resolver), and display those in 3D. How do I accomplish th…
-
I am making a web app which using Indigo for substructure matching. It works well for small molecules. But when complicated macromolecule such as cyclosporinA(MW =1200 around) presented , there is an…
-
Using Molfiles plugin on Windows fails (cf https://ci.appveyor.com/project/Luthaf/chemfiles-jl/build/30#L105), and the log says
```
Chemfiles error: Could not find the 'gromacsplugin.so' shared libr…
-
I am getting this error on a trajectory that seemed to work last week. Any recent change?
Traj
id = 2017
parent = None
input = []
trajectory = ['/workspace1/D3R/D3R-467/batches/5/filtered/1-7/e5s87_e…
-
This has been here a while.
If i in src/ do
`make yes-user-omp`
`make ps`
I get a list of all missing USER-OMP files that are in packages not included. It is communicated as if it is an error, but i…