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see project defined here (MoBi project but this is clear then)
https://github.com/Open-Systems-Pharmacology/Forum/issues/46
FcRn_XXX Molecules as well as LingandEndo and LingandEndo_Complex do not…
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**Description:**
Built from [tarball](https://github.com/rdkit/rdkit/archive/Release_2019_03_1.tar.gz), with GCC 6.3.0, Python 3.7.3, NumPy 1.16.3, boost 1.70.0, and SWIG 3.0.10.
- RDKit Ver…
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Does the seh_chembl.csv file contain the results from the GFlowNet model output? I am just checking if I am interpreting the CSV correctly.
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# Short Description of the issue
The default molecule test scenario only generates a test case for the centos7 OS. We need to add other OS's in order to comply with the EGI infrastructure profile. …
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Hi, thank you for the great piece of work!
I was comparing `sample.py` and `sample_for_pdb.py` and I noticed that only the second file had queue_weight. Is there any reason for that? I guess this h…
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**Describe the bug**
This is odd, hopefully it's not because I've misunderstood how the charge assignment works. I seem to be getting different charges from `create_openmm_system` depending on how …
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Currently for CHIKV_Mac these similar molecules are assigned four different compound ID's
- `OC[C@@H]1CCC[C@@H]1Nc1ccc2[nH]cnc2c1Cl`: v4a
- `OC[C@H]1CCC[C@@H]1Nc1ccc2[nH]cnc2c1Cl`: v5a
- `OC[C@@H…
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Thank you very much for your excellent work. I have a few questions regarding your article and code:
1.Checkpoint File 'molgen.pkl': If I understand correctly, the checkpoint file 'molgen.pkl' prov…
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In the property optimization setting, it can easily happen that an `AssertionError` is raised in https://github.com/DeepGraphLearning/torchdrug/blob/d187dd85ed38042bc7e76e7a8c6f26d0f931cd3b/torchd…
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Excellent work! I have some confusion. I would like to know if the final model obtained is a single "delete" model capable of executing all four subtasks of lead optimization (trained with seven maski…