User Tools

Site Tools


regsys

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revision Previous revision
Next revision
Previous revision
regsys [2013/02/27 09:19]
rkiss
regsys [2013/10/19 13:36]
rkiss [Process outline]
Line 57: Line 57:
 ===== 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) |
Line 66: Line 66:
  
 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.
- 
 ===== Registration process ===== ===== Registration process =====
  
Line 192: Line 191:
 In most cases the system is also capable of identifying the main components, which can serve as the input set for virtual screens. In most cases the system is also capable of identifying the main components, which can serve as the input set for virtual screens.
  
-You can see below the index page of compound [[https://​mcule.com/​MCULE-3198812899|MCULE-3198812899]]. This is a maleic and/or fumaric acid salt+You can see below the index page of compound [[https://​mcule.com/​MCULE-3198812899/|MCULE-3198812899]]. This is a maleic and/or fumaric acid salt
 (uncertainty is marked by crossed double bond). Counter ions are marked, and component multiplicities are assigned correctly by the system. (uncertainty is marked by crossed double bond). Counter ions are marked, and component multiplicities are assigned correctly by the system.
  
 {{:​regsys:​reg_sys_12.png|}} {{:​regsys:​reg_sys_12.png|}}
regsys.txt ยท Last modified: 2013/10/19 13:36 by rkiss