ferrocene

Both diagrams refer to the same compounds, but the depicted graph representations are not identical. b 2D diagram of ferrocene, which, like all organometallic compounds, is difficult to represent with classical chemoinformatics approaches.

Archive 2008-01-01 Egon Willighagen 2008

Both diagrams refer to the same compounds, but the depicted graph representations are not identical. b 2D diagram of ferrocene, which, like all organometallic compounds, is difficult to represent with classical chemoinformatics approaches.

My PhD Thesis: in color and grayscale Egon Willighagen 2008

Technorati tags: chemoinformatics Dietz graph theory organometallics ferrocene FlexMol CDK Octet

Archive 2006-12-01 Egon Willighagen 2006

Rich recently blogged about the limitations of the two-atom bond representation often used in chemoinformatics, triggered by the four ferrocene entries in PubChem.

Modern chemistry in the CDK: beyond the two-atom bond Egon Willighagen 2006

Rich recently blogged about the limitations of the two-atom bond representation often used in chemoinformatics, triggered by the four ferrocene entries in PubChem.

Archive 2006-12-01 Egon Willighagen 2006

Technorati tags: chemoinformatics Dietz graph theory organometallics ferrocene FlexMol CDK Octet

Modern chemistry in the CDK: beyond the two-atom bond Egon Willighagen 2006

Dropping this 'two-atom bond' representation in favor of something that better describes compounds like ferrocene, like the Dietz and Bauerschmidt approaches, has the unfortunate disadvantage of loosing compatibility with graph theory algorithms.

Archive 2006-12-01 Egon Willighagen 2006

Now, you will note that this approach does not exactly follow Rich's FlexMol examples: the skipped atom pair concepts in the FlexMol version of ferrocene.

Modern chemistry in the CDK: beyond the two-atom bond Egon Willighagen 2006

Dropping this 'two-atom bond' representation in favor of something that better describes compounds like ferrocene, like the Dietz and Bauerschmidt approaches, has the unfortunate disadvantage of loosing compatibility with graph theory algorithms.

Modern chemistry in the CDK: beyond the two-atom bond Egon Willighagen 2006

Now, you will note that this approach does not exactly follow Rich's FlexMol examples: the skipped atom pair concepts in the FlexMol version of ferrocene.

Archive 2006-12-01 Egon Willighagen 2006