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I should be able to handle individual SMILES strings (or even lots of them)
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What did I do when I came across this issue? - Task performed:
Similarity search (Tanimoto, threshold = 0.8, max hits = 200) with Christian’s PP Chemistry Structure Search component using the SMILES …
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```
Smiles strings containing isotopes (eg CC[13C]CC) don't display the isotope
label with the mass number
```
Original issue reported on code.google.com by `klawson...@gmail.com` on 26 Aug 2011 a…
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```
Smiles strings representing Aromatics as Kekule structures (eg C1=CC=CC=C1)
display both the double bonds and the aromatic circle
```
Original issue reported on code.google.com by `klawson...@…
-
```
Smiles strings containing isotopes (eg CC[13C]CC) don't display the isotope
label with the mass number
```
Original issue reported on code.google.com by `klawson...@gmail.com` on 26 Aug 2011 a…
-
```
Smiles strings representing Aromatics as Kekule structures (eg C1=CC=CC=C1)
display both the double bonds and the aromatic circle
```
Original issue reported on code.google.com by `klawson...@…
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Following a thread from the mailing list (http://sourceforge.net/p/openbabel/mailman/message/33638880/) there seems to be a problem with gen3d for some InChI strings.
In short, using the InChI from ht…
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I should be able to support more or less all of the Accelrys CTfile formats. All information gathered from http://download.accelrys.com/freeware/ctfile-formats/ctfile-formats.zip
### molfiles
Molecu…
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"Generate Molecule" option will display a dialog box with a text box to accept text as:
- SMILES (indigoIterateSMILES)
- InChi (indigoInchiLoadMolecule)
This text will be converted to a molecule and …
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When searching for a compound, for example in this case Erythrose, using the SMILES formula obtained from OpenPHACTS (http://ops.rsc.org/OPS1782071), it brings up the error message "Internal server er…