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regsys [2013/10/10 18:03]
flack
regsys [2013/10/19 13:36]
rkiss [Process outline]
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 ===== Process outline ===== ===== Process outline =====
  
-The whole registration process can be divided into seven different stages. It begins with the revision of stereo configurations,​ structure check/​preparation steps (stage A, B) followed by component separation (stage C). Thereafter component uniqueness is checked and mcule IDs are assigned (stage D, E). This is performed with or without considering tautomerism and protonation,​ resulting the assignment of tautomer and protonation state independent [[mculeid|compound identifiers]] (stage D) as well as tautomer and protonation state dependent [[mculeid|structure identifiers]] (stage E). Finally, based on component identity, multicomponent entries are also registered at both the tautomer and protonation state independent (stage F) and dependent levels (stage G).+The whole registration process can be divided into seven different stages. It begins with the revision of stereo configurations,​ structure check/​preparation steps (stage A, B) followed by component separation (stage C). Thereafter component uniqueness is checked and mcule IDs are assigned (stage D, E). This is performed with or without considering tautomerism and protonation,​ resulting the assignment of tautomer and protonation state independent [[structurelevels|compound identifiers]] (stage D) as well as tautomer and protonation state dependent [[structurelevels|structure identifiers]] (stage E). Finally, based on component identity, multicomponent entries are also registered at both the tautomer and protonation state independent (stage F) and dependent levels (stage G).
  
 |Stage A |Enforcing [[stereonotations|standard stereo representation]];​ non-standard stereo notations are changed, unreliable part of stereo configurations is removed (after consulting with chemical supplier) | |Stage A |Enforcing [[stereonotations|standard stereo representation]];​ non-standard stereo notations are changed, unreliable part of stereo configurations is removed (after consulting with chemical supplier) |
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 As a result, input entries as well as their components are registered at two levels: tautomer and protonation state independent [[structurelevels|compound level]] with tautomer detection and tautomer and protonation state dependent [[structurelevels|structure level]] without tautomer detection. As a result, input entries as well as their components are registered at two levels: tautomer and protonation state independent [[structurelevels|compound level]] with tautomer detection and tautomer and protonation state dependent [[structurelevels|structure level]] without tautomer detection.
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 ===== Registration process ===== ===== Registration process =====
  
regsys.txt ยท Last modified: 2013/10/19 13:36 by rkiss