Re: [InChI-discuss] Databases Meeting in Frederick

[Dmitrii T. <Dmi...@ni...>]

Peter,

InChI does the following in the following order:

1. preprocesses the whole structure:
1a. creates disconnected preprocessed structure
1b. creates reconnected preprocessed structure
2. Extracts a component from 1a
3a. Normalizes a component as the one that has mobile H
4a. Normalizes a component as the one that has fixed mobile H
5. Canonicalizes 3a+4a results (constitutional)
6. Canonicalizes 5+3a+4a results (stereo)
7. Repeats 2-6 for the rest of components from 1a
8. Executes 2-6 for all components from 1b instead of 1a
9. Sorts the all the canonicalized components
10. Serializes all the results

Regards

Dmitrii


At 03:30 PM 7/24/2005, you wrote:
>It was great to see the InChI team at the Frederick meeting last week.
>>From many presentations - and from conversations elsewhere - it is clear
>that the InChI concept is now widely accepted as an important tool.
>Congratulations and thanks to all.
>
>One idea that came up was capturing the intermediate data within the
>InChI flow. At coarse granularity [...] are processing steps and <...>
>are data this is something like:
>
><input file (MDL or CML)>
>[flagprocessing - wedges, hydrogens, etc.]
><data 1>
>[normalization]
><data 2>
>[canonicalization]
><data 3>
>[serialization]
><output InChI>
>
>Does the program architecture break down like this?
>If data1,2,3 can be dumped (preferably as XML) then it is possible to
>write algorithms that explore part of the process. For example and InChI
>parser could roundtrip with <data 3>. It would also make it possible to
>isolate various parts of the process for testing.
>
>How feasible is this? 
>
>P.
>
>
>
>-- 
>Peter Murray-Rust
>Unilever Centre for Molecular Informatics,
>Department of Chemistry, University of Cambridge
>Cambridge, CB2 1EW, UK
>Tel: +44-1223-760369
>
>
>
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