-
**Describe the bug**
When optimizing molecule conformers using UFF, sometimes the lowest energy conformer has 2 H atoms in (nearly) identical positions. The UFF energy for this conformer can be lower…
-
Dear OpenFF-Bespokefit Team,
First and foremost I would like to say thank you for the great work you did with BespokeFit!
I would like to ask for you help regarding a bug/problem I am facing testi…
-
**Description**
I've got reports of multiple simulations failing when conformer generation fails as part of the partial charge assignment.
**Reproduction**
I think the actual error happens in…
-
I run the program in pycharm, one error listed below occurs, how to solve it?
ValueError: Unrecognized model in weights/icon_caption_florence. Should have a `model_type` key in its config.json, or co…
-
I generated conformers for a high complexity ~120 amino acid protein varying the backbone energy cutoff `-etbb` value (shown in the figure legend) and kept the sidechain energy cutoff constant at `-et…
-
I have 3 installations of Open Babel I am testing with:
(1) Installed on Mac OS X 10.10.1, using v2.3.1 installer from downloads page
(2) Installed on Mac OS X 10.10.1, building from git repositor…
-
Is there any way to force a cycle, for example in `C1CCN(CCCC)CC1`, to be always in 3D chair conformation? Currently, different conformers have different conformations even after optimizing each confo…
-
Hi there, 1st of all thanks for this awesome work !
Since we've 'doxed' it in our [HyMPS project](https://forart.it/HyMPS) (under [AUDIO section](https://github.com/FORARTfe/HyMPS#- ) \ [AI-based c…
-
**Describe the bug**
I try to generate conformers using the method EmbedMultipleConfs from a 3D sdf file prepared with Chem3D. Molecule A is a macrocycle embedding two aromatic rings. For a reason i …
-
### 😵 Describe the installation problem
I have been trying to install pytorch geometric on a computing cluster but I keep running into the following issue. When I try to train a model that uses the…