MOLGEN-CID: a canonizer for molecules and graphs accessible through the internet.
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In: Journal of Chemical Information and Computer Science, Vol. 44, No. 2, 01.09.2004, p. 542-548.
Research output: Journal contributions › Journal articles › Research › peer-review
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RIS
TY - JOUR
T1 - MOLGEN-CID
T2 - a canonizer for molecules and graphs accessible through the internet.
AU - Braun, Joachim
AU - Gugisch, Ralf
AU - Kerber, Adalbert
AU - Laue, Reinhard
AU - Meringer, Markus
AU - Rücker, Christoph
PY - 2004/9/1
Y1 - 2004/9/1
N2 - The MOLGEN Chemical Identifier MOLGEN-CID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format (2D) it produces, by a canonical renumbering procedure, a canonical molfile and a unique character string that is easily compared by computer to a similar string. The mode of operation of MOLGEN-CID is detailed and visualized with examples.
AB - The MOLGEN Chemical Identifier MOLGEN-CID is a software module freely accessible via the Internet. For a molecule or graph entered in molfile format (2D) it produces, by a canonical renumbering procedure, a canonical molfile and a unique character string that is easily compared by computer to a similar string. The mode of operation of MOLGEN-CID is detailed and visualized with examples.
KW - Chemistry
U2 - 10.1021/ci030404l
DO - 10.1021/ci030404l
M3 - Journal articles
C2 - 15032534
VL - 44
SP - 542
EP - 548
JO - Journal of Chemical Information and Computer Science
JF - Journal of Chemical Information and Computer Science
SN - 0095-2338
IS - 2
ER -