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## Environment Information
Open Babel version: 3.1.0
## Expected Behavior
I expected and assumed that by generating partial charges using the Gasteiger method for a specific conformation …
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Hello, I would like to ask about energy prediction using SCHNET. According to the results you provided, under the ST split of the tiny dataset, is its MAE 1.17 Hartree or 1.17 * 10^(-2) Hartree? I tri…
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This is a really good one, I think. We're working on the DUDE dataset again, target is ACE – actives set, molecule indexes in the actives_final.sdf.gz are [18,20,25,27,40]. Here, for convenience, they…
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**Is your feature request related to a problem? Please describe.**
I'm using the OpenFF-toolkit to parameterize some larger systems (300+ atoms), and I currently have a bootleg work around, where I h…
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The expression:
```
n_confs = self.max_conformers * self.pool_multiplier
```
can result in float number. `AllChem.EmbedMultipleConfs` will then throw an error, since it expects integers for `numCo…
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On OSX with mopac installed via conda, I appear to be missing the correct argument to pass to the function for calculation.
I have verified that mopac is installed and accessible via jupyter (i.e.…
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Thanks for your work on roshambo! Has anyone managed to get roshambo working in a docker image? Here is my attempt:
Dockerfile:
```
FROM mambaorg/micromamba:1.5.9 as micromamba
FROM nvidia/cud…
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Are there examples of CJSON with multiple conformers / coordinate sets?
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If I load a PDB molecule and afterwards load an XTC trajectory for that molecule (which seems to be the way to load a trajectory in Open Babel), then at some point the JVM crashes due to a crash in na…
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I am interested in three different conformations of a compound. After calculating their thermodynamic properties with option entropy against one of conformer, how can I reuse the crest-ensemble in an…