Download Computer Representation of the Stereochemistry of Organic by DAVIS PDF

By DAVIS

The position of the pc within the perform of natural chemistry has been firmly proven over the last decade. Its makes use of as a wide scale info garage and retrieval machine in chemistry were too various to say. extra lately, the applicability of pcs to the matter of gaining knowledge of legitimate and moderate synthesis routes for natural molecules has been validated. This has been either as an accessory to the 1 chemist within the online interactive mode ,2,3 and likewise as a totally computer-directed approach trying to simulate the clever prob- four lem-solving job of the human natural artificial chemist. ,5 In all of those computing device functions to natural chemistry, it's been essential to devise a few computer-compatible repres- tation of an natural molecule that's either canonical and c- venient for desk look-ups. this is often so that entities which have been built at diverse instances lower than diverse conditions will be pointed out and labeled, with exact molecules being well-known as such whether their connection matrices checklist the weather of the molecule in numerous orders. E. J. Corey and W. T. Wipke, technology, 166, 178 (1969). 2 E. J. Corey, W. T. Wipke, R. D. Cramer III and W. J. Howe, J. Americ. Chern. Soc. , ninety four, 421 (1972) and 431 (1972). three E. J. Corey, R. D. Cramer III and W. J. Howe, ~. Americ. Chern. Soc. , ninety four, 440 (1972). four H. L. Gelernter, N. S. Sridharan and A. J.

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Extra resources for Computer Representation of the Stereochemistry of Organic Molecules: With application to the problem of discovery of organic synthesis by computer

Example text

For those familiar with the papers of Cahn, Ingold and Pre log it is perhaps more informative to say that parity vectors describe all features involving central chirality and most situations involving axial chirality. with planar chirality. , the configuration one gets when a nitrogen atom has three distinct ligands. 5. 14. The reason for the exception is that we have not yet defined non-zero parities for atoms with ligancy six. no particular problem. This~should pose Central chirality for 1igancy six is handled via the R,S symbolism in section 5 of [4].

Xo' Xl, ••• ,Xq be these nodes. Take a £ Let {O, 1, ... ,q} and suppose that at step 2° X is singled out to have a ASI k while the other nodes are assigned ASI k + 1. Notice that property (P), which is assumed true of MO' is still true after the 1st application of steps 1°, 2°, 3°,4° of the algorithm. That it is also true after step 5° is seen by recalling that the output 49 of algorithm 1 (1st paragraph of section 3) assures it. Step 6° does not effect (P) so we now find ourselves at 1° again, the beginning of the algorithm, with (P) still true.

La and Ib 27 are due to Corneil and Gotleib [5]. Neither they nor we have found counterexamples to this algorithm. If II is used, the computation time is proportional to 5 n , where n is the number of nodes in the graph. If III is used, there is an additional k! time factor added, where k < n depends on the particular graph. Case I is a weak heuristic whose results are, neverthe less, accurate for most graphs representing chemical molecules. It is a reasonable algorithm to use for hand calculations.

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