A Simple Algorithm for Unique Representation of Chemical Structures - Cyclic/ Acyclic Functionalized Achiral Hydrocarbons
IR@CDRI: CSIR-Central Drug Research Institute, Lucknow
View Archive Info| Field | Value | |
| Creator |
Prabhakar, Yenamandra S
Balasubramanian, Krishnan |
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| Date |
2008-02-29T10:24:17Z
2008-02-29T10:24:17Z 2006 |
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| Identifier |
Journal of Chemical Information and Modeling (2006), 46, 52
http://hdl.handle.net/123456789/93 |
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| Description |
An algorithm, based on ‘vertex priority values’ has been proposed to uniquely sequence and represent connectivity matrix of chemical structures of cyclic/ acyclic functionalized achiral hydrocarbons and their derivatives. In this method ‘vertex priority values’ have been assigned in terms of atomic weights, subgraph lengths, loops, and heteroatom contents. Subsequently the terminal vertices have been considered upon completing the sequencing of the core vertices. This approach provides a multilayered connectivity graph, which can be put to use in comparing two or more structures or parts thereof for any given purpose. Furthermore the basic vertex connection tables generated here are useful in the computation of characteristic matrices/ topological indices, automorphism groups, and in storing, sorting and retrieving of chemical structures from databases.
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| Format |
133474 bytes
application/pdf |
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| Language |
en
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| Subject |
Chemical structure representation
graph theory connectivity table cyclic/ acyclic functionalized achiral hydrocarbons. |
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| Title |
A Simple Algorithm for Unique Representation of Chemical Structures - Cyclic/ Acyclic Functionalized Achiral Hydrocarbons
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| Type |
Article
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