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### Model
PAMPA effective permeability - eos97yu
### Molecules
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCCC4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCC=C4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C…
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### Model
ADMET properties prediction - eos7d58
### Molecules
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCCC4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCC=C4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4…
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### Model
ToxCast toxicity panel - eos481p
### Molecules
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCCC4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCC=C4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(N=C…
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### Model
Aqueous Kinetic Solubility - eos74bo
### Molecules
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCCC4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCC=C4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C…
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### Model
Antimalarial activity from OSM - eos7yti
### Molecules
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCCC4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCC=C4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC…
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### Model
Antimalarial activity (MMV) - eos4rta
### Molecules
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCCC4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4C(NCC=C4)=C3O)C=C2
CC1=CC=CC=C1C2=CC(O)=C(OC3=CC=C4…
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I lack the possibility to be able to have different molecules as study target. Similarly to "cell type" I suggest that we have the instance "molecule" where the entries could be a set of controlled te…
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I want to copy the molecule (or a piece of that) and paste, so I can build a polymer structure with three or four monomers.
Steps:
1. run the application
2. build a monomer molecule
3. selec…
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- [ ] I believe this to be a bug with LigParGen
- [x] This is a feature request
I wonder whether it is possible to allow molecules with net charge larger than +/-2 to be parameterised by the …
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I am using rdkit (version, '2018.09.1') for generating the murcko fragments from smiles. It does work but for some molecules, error is obtained (**Can't kekulize mol. Unkekulized atoms: 8 10 11**) an…