Hi, I have a tool which fails if R groups are present in a compound, an example is shown below.
Question: is there a (simple) way to filter for these compounds ? I did not find a way to use "R#" in SMARTS, and I could not find a property that could be used as filter basis (I though I could try to check the "> <Mass>", but it is present even for CPDs with an R group) I could not find a way to check for "M RGP", but that would be a solution. Anything obvious I missed ? Thanks in advance, Steffen -- IPB Halle AG Massenspektrometrie & Bioinformatik Dr. Steffen Neumann http://www.IPB-Halle.DE Weinberg 3 http://msbi.bic-gh.de 06120 Halle Tel. +49 (0) 345 5582 - 1470 +49 (0) 345 5582 - 0 sneumann(at)IPB-Halle.DE Fax. +49 (0) 345 5582 - 1409 $$$$ Marvin 05010815362D 19 18 0 0 1 0 999 V2000 -4.2868 -0.1904 0.0000 R# 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -0.1904 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.7145 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.1904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 0.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -0.1904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 0.2221 0.0000 N 0 3 3 0 0 0 0 0 0 0 0 0 0.7145 0.2221 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 -1.4291 -1.0154 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 1.0470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2863 0.6343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 -0.6030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 15 2 2 0 0 0 0 4 3 1 0 0 0 0 4 14 1 0 0 0 0 4 5 1 0 0 0 0 6 5 1 0 0 0 0 2 7 1 0 0 0 0 7 3 1 0 0 0 0 9 8 1 0 0 0 0 10 9 1 0 0 0 0 12 10 1 0 0 0 0 11 12 1 0 0 0 0 17 12 1 0 0 0 0 12 18 1 0 0 0 0 13 6 1 0 0 0 0 8 13 1 0 0 0 0 16 13 2 0 0 0 0 13 19 1 0 0 0 0 M CHG 1 12 1 M RGP 1 1 1 M END > <ChEBI ID> CHEBI:11230 > <ChEBI Name> 1-O-acylglycerophosphocholine > <Star> 3 > <Definition> A glycerophosphocholine having an unspecified <element>O</element>-acyl substituent at the 1-position of the glycerol fragment. > <Secondary ChEBI ID> CHEBI:53029 > <SMILES> C[N+](C)(C)CCOP(O)(=O)OCC(O)COC([*])=O > <Formulae> C9H20NO7PR > <Charge> +1 > <Mass> 285.23140 > <Synonyms> 1-O-acylglycerophosphocholines 1-acylglycerophosphocholine lysophosphatidylcholine > <PubChem Database Links> 49742721 > <UniProt Database Links> ACBP6_ARATH PLPL8_MOUSE PLPL8_RABIT > <Last Modified> 21 Oct 2010 $$$$ ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
