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I am using pgx(pool) with a database where there are a lot of custom types which need registering. Even using some smarts to only register the types actually used by a given application, it still take…
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When using wildcards in a SMARTS substructure search, the JSME editor cannot draw the structure.
JSME uses [Openchemlib.js](https://github.com/cheminfo/openchemlib-js) to convert SMILES/SMARTS to stru…
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Highlighting via SMARTS is possible, but having an extra checkbox to say "align" would be great. I've missed this multiple times. Not sure how much work this would be for you, but just flagging it up.
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[x] I believe this to be a bug with Open Babel
## Environment Information
Open Babel version: 2.4.1
Operating system and version: Windows 10
## Expected Behavior
Using a . character for SM…
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SMARTS match is wrong for SMARTS containing cis/trans double bonds. Examples:
$ echo 'C\C=C/C' | obgrep 'C\C=C/C'
C\C=C/C
$ echo 'C/C=C\C' | obgrep 'C\C=C/C'
C/C=C\C
$ echo 'C/C=C/C' | obgrep …
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SMARTS with component-level grouping fail to compile:
`smarts = '(C(=O)O[C,H1]).(C(=O)O[C,H1]).(C(=O)O[C,H1])'`
`patt = Chem.MolFromSmarts(smarts)`
`SMARTS Parse Error: syntax error for input: '(…
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Hi @behrisch,
We (@gamenot @adaickalavan) had previously communicated on this `traci.exceptions.FatalTraCIError: connection closed by SUMO` in eclipse/sumo#8125 and in huawei-noah/SMARTS#472 issues…
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Some smarts patterns are no more recognised after calling AddHydrogens(), like acetal, aminal and thioacetal smarts found on http://ligand-expo.rcsb.org/dictionaries/fp_patterns.txt.
Other smarts, li…
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TODO: Introduction of this discussion
Feel free to put all questions, comments, etc. about running SMARTS and ULTRA on Compute Canada in this discussion issue.
## Running SMARTS on Compute Canad…
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Add some code that allows nodes to update their bids after the new NB arrives.
Maybe this is a good point to allow various node strategies to be picked. eg random (already in use) but maybe also 'c…