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Hi,
while running the generation script
(python script/sample.py -g ./test/generation_config/tpsa.yaml -s "c1ccccc1" --num_samples 100 --logp 6 -o ./result_sample/logp\=6.smi)
it is showin…
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Hello~ I have a new question to ask you😂. Why not directly use an RNN to generate molecules (just like REINVENT), but use a seq2seq model?
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The February toolkit release uses `OEAssignCharges` and `OEAssignPartialCharges` is basically deprecated (see https://docs.eyesopen.com/toolkits/python/quacpactk/OEProtonFunctions/OEAssignCharges.html…
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Dear,
I do get this error systematically when I run runBNG, for and xml file that should be made by runBNG i suppose. But when I want to look at this file, the file itself doesn't exists.
ERROR:…
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**Is your feature request related to a problem? Please describe.**
The toolkit, and our software in general, should raise descriptive, custom exceptions instead of re-using built-in exceptions.
…
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## Environment Information
Open Babel version: 3.1.1
Operating system and version: Linux
## Expected Behavior
## Actual Behavior
## Steps to Reproduce
When I gen3D for 100…
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The function obj_to_graph takes forever to generate graphs for some molecules even though the are of the same size as the molecules that it can randomly sample. So it takes like 50 minutes to generate…
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I am a novice for graph generation. I notice the vae in PyG only can generate Adjacency matrix. Could you help me implememt the graphvae for molelualr generation? How to generate the atom type and bo…
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In addition to SAR analysis that was posted in the wiki section (https://github.com/OpenSourceMycetoma/Series-6-Ketoximes/wiki/SAR-analysis-and-series-development), I would like to start a new iss…
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Hi - thanks for the nicely packaged code. I've been running it on some internal data so can't share the inputs data. The code I'm running is
```
from molskill.scorer import MolSkillScorer
import …