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Hi~
I had been tried to use `saver.restore` to reload the model, but I do not know why I cannot reproduce the result of the training process. Could you provide the code as to how to reload the model…
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I am relatively new to Reinvent (and the cheminformatics sphere as a whole), and I am working on a project to generate a novel library of antibiotics based on a scaffold using Libinvent & RL. I would …
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First of all thanks for your efforts in Moleculer JS Microservices frwk for NodejS.
We are in the process of transforming our beta application (which already uses GraphQL) into microservices using M…
iasbm updated
2 years ago
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I'm playing with the labelMolecules method to figure out how to use it in the next generation of smarty.
Here is the test case I'm using now:
```
mol1 = OEMol()
OEParseSmiles(mol1, 'CCCC')
OEAddExp…
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Hi Maciek,
I want to create PLEC vectors without using OpenBabel at all. The first step is to load the receptor and ligand files, which by convenience I have them in a single PDB file. So according…
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**endpoint:** `/api/compound-scores/?compound_set=1`
only get method
enable to filter by compound_set
**response:**
`
{
"count": 21,
"next": null,
"previous": null,
"results…
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I have been trying to run command line but :
asap-prep --target ZIKV-NS2B-NS3pro --pdb-file zikv_ns2b3.pdb --output-dir orig_prepped --align zikv_ns2b3.pdb --oe-active-site-residue TYR:161::B --ref-…
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### Bug Description
It appears that the yaml writer uses a lot of overhead during the execution of an rmg run. I ran a modified ethane pyrolysis input file with cProfile. The only thing I changed…
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**Describe the bug**
We have omega (but not omega toolkit) and oequacpac license. In this condition, openeye license check is not done correctly.
**To Reproduce**
```python
from openmm.app import …
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Hey I am quite new in this and I have read the documentation.
I have a list of SMILES and I want to check if they are valid in 3d space, like a structure validation. This way I can get a percentage o…