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- [ ] A tutorial on DeepChem dataloaders and how a DataLoader can be used to load in a new dataset
- [ ] A tutorial on deep microscopy, focusing on cell counting and cell segmentation
- [x] A tuto…
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### Describe the bug.
When model is tested using the command `ersilia -v test eos4tcc`, the `check_consistent_output` method runs the model twice with the same input and compares the outputs. An erro…
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### Model
Drug-likeness scoring based on unsupervised learning - eos9p4a
### Molecules
COc1ccc(c(oc2cc(O)c(OC)c(O)c23)c(OC)c3=O)cc1
OCC1C(O)C(O)C(O)C(OC2=C(O)C=C(COC(C3=CC(O)=C(O)C(O)=C3OC4=CC(C(O…
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Hi,
I am running DrugGPT on a linux cluster, using the -p option and -n 100. The calculation succeeds, however, I get messages like this one:
=====Batch 1=====
Generating ligand SMILES ...
The…
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I will be working on the toolkit wrapper API. I want to reduce the time needed to run the tests to make it easier to run the test suite after changes. Currently (with RDKit but not OEChem available) i…
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MycetOS needs to identify other potential sources of molecules (actual samples) for Series 1 (the fenarimols, and subject of the [preprint](https://www.biorxiv.org/content/early/2018/02/02/258905)) bu…
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Hi,
I wanted to paramterise a molecule of 64 atoms, i wanted to use gaussian for QM calculations, is it possible to get the input files from pltype2 and i can run gaussian separetly on cluster, then…
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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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Time: June 25th (12 noon UK) ([Timezones](https://www.timeanddate.com/worldclock/meetingdetails.html?year=2024&month=6&day=25&hour=11&min=0&sec=0&p1=43&p2=136&p3=37&p4=771&p5=235&p6=152&p7=770&p8=250&…
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Is there any method to generate (e.g., a SMILES string) a
representation of the maximum common substructure between two
or more compounds?
Reported by: *anonymous
Original Ticket: "openbabel/fea…