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hi bro, I like SMILES DRAWER! THX.
I used a MOLVIEW to draw a number of benzene rings, and a large ring shape appeared on the SMILES_DRAWER.
SMILES: C(C1=CC=CC=C1)1=CC=C(C2C=CC(C3C=CC(C4C=CC…
liu7A updated
2 months ago
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Make messages read smiles and shows them as icons!
Ex. :) to be presented as this
http://images.freewebs.com/Images/Smilies/Round/biggrin.gif
If you agree with this i can search for icons and sy…
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Werden nicht erkannt oder ignoriert
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1) Read Research Articles
2) Create Chemical Lists(Industry, Uses chemical structure)
3) Create SMILES and SMART notations
4) Categorize and store data
5) Release a software package
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**Is your feature request related to a problem? Please describe.**
A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
`Molecule.from_smiles("[13C]").to_sm…
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`calculate_outcomes` is being run on the output of `collect_tabulated_molecules`, which means % novel/% valid are constant and 1.
We should either (1) provide separately as input a single sample of …
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Hi!
Somehow this smile does not work in retip: "C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO"
getRT.smile("C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO",training,model=xgb)
Error i…
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## Environment Information
Open Babel version: 3.1.0
## Expected Behavior
I expected and assumed that by generating partial charges using the Gasteiger method for a specific conformation …
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Currently It is not possible to serialize molecules loaded from SMARTS. It would be good if the feature was present, since serialization works for SMILES as well.
This peace of code here, SMARTS ex…
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We found there are two different smiles for Aspirin that are interpreted as the same structure through Chemdraw however this is not the case for CAR. It abbreviated the molecule to a methylamide. Does…