Ring not closed in a readme examples

zachcp / chemdoodle

htmlwidgets for chemdoodle web components

http://zachcp.github.io/chemdoodle/

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Ring not closed in a readme examples #3

Closed zartek closed 8 years ago

zartek commented 8 years ago

Hi,

Examples: library(chemdoodle) chemdoodle_viewer("C1CCCCC") chemdoodle_transform("C1CCCCC")

Error: Error in .jcall(parser, "Lorg/openscience/cdk/interfaces/IAtomContainer;", : org.openscience.cdk.exception.InvalidSmilesException: could not parse 'C1CCCCC', Unclosed ring detected: C1CCCCC

This works: chemdoodle_viewer("C1CCCCC1")

Cheers

zachcp commented 8 years ago

thank @zartek. I closed the SMILES rings

chengqian-lu commented 6 years ago

Could you tell me how to close the SMILES rings please? As an example, drug DB05428, its SMILES is "[Gd+3].CC([O-])=O.CC([O-])=O.CCC1=C(CC)/C2=C/C3=N/C(=C\N=C4/C=C(OCCOCCOCCOC)C(OCCOCCOCCOC)=C/C/4=N\C=C4/N=C(/C=C\1[N-]\2)C(CCCO)=C4C)/C(C)=C3CCCO"