From: John M. <jo...@eb...> - 2014-01-15 15:53:41
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Hi All, I’ve been thinking about extend the API to include an ‘unspecified’ configuration for stereochemistry. Generally the unspecified configuration is inferred by the absence of a configuration but there are several situations where it would be nice to explicitly encode this detail. It adds complication and wanted to here any concerns. Example of requirement - by default the depiction favours placing bonds to non-stereo centres, then to non-ring atoms, lower connectivity etc. With two stereo centres the depiction correctly places the wedges unambiguously C[C@H](O)[C@H]1CO1 however then the acyclic centre is not specified the wedge placement doesn’t see a stereo centre and places a wedge causing ambiguity. CC(O)[C@H]1CO1 The behaviour in SMILES etc will be the same and the centres would not be marked. Thanks, J |