-
check that it does not impact the distribution matching property
cf. atom typing schemes in molenc's rdkit_wrapper.py
-
Converting http://ligand-expo.rcsb.org/reports/2/2TC/2TC_ideal.pdb to mol2 format using Open Babel 2.2.3 -- Aug 10 2010 -- 13:11:06 on OS X gives output in which atom O3 has Sybyl atom type O.2 (sp2 …
-
In a nightly build of 0.9.2, when I type in a number into a [floatbox]/number atom box and then hit ENTER or RETURN, no number is output. When clicking and dragging, it will output numbers. MacOS 14.6…
-
-
I'm trying to reproduce the atom typing recovery experiment from the [docs](https://docs.espaloma.org/en/latest/experiments/typing.html) and ran into some issues. I'm including the steps I've tried be…
-
We make our monomers as mbuild compounds, then save them as sdf files to create an openff Molecule to feed into espaloma. The atoms in our mol2 files are renamed to correspond to the espaloma atom typ…
-
In the [documentation of espaloma for atom typing task](https://espaloma.wangyq.net/experiments/typing.html), a zinc dataset has been used with the given link http://data.wangyq.net/esp_datasets/zinc.…
-
On https://reagent-project.github.io/, for the :input example, I type in Korean and the input form breaks.
For instance, typing "리에이전트" becomes "ㄹ리링리에엥에이잊이저전전ㅌ트", where the inputs are being repeate…
-
Emmet in Sublime will replace an existing semicolon `;` to the right of the cursor by typing `;` or `[tab]` after a CSS property auto-completion.
See how typing `bgc` `[tab]` `000` `;` or `[tab]` ren…
-
Dear CDK-Developers,
i encountered oversaturated fragments in the [exhaustive fragmenter](https://github.com/cdk/cdk/blob/main/tool/fragment/src/main/java/org/openscience/cdk/fragment/ExhaustiveFra…