Features exported to SKC format
Atom features
The following atom features are exported from Marvin to the SKC file format:
Marvin |
ISIS/Draw |
Comment |
General properties |
||
Type |
|
|
Stereo Reaction |
|
|
Stereo Enhanced |
|
exported as Attached Data |
Charge |
|
|
Valence |
|
|
Radical |
|
|
Isotope |
|
|
Map |
|
|
Alias |
|
|
Pseudo |
|
|
SMARTS |
|
|
Value |
|
|
Query properties |
||
Total number of attached hydrogens |
|
|
Valence, Sum of bond orders |
|
|
Number of connections |
|
|
Ring count |
|
Not supported by ISIS/Draw |
Smallest ring size |
|
|
Ring bond count |
|
|
Substitution count |
|
|
Number of implicit hydrogens |
|
|
Number of explicit connections |
|
|
Unsaturated atom |
|
|
Atom Label |
||
Font, style |
|
|
Scale |
|
|
Atom color |
|
|
Bond features
The following bond features from Marvin are exported to the SKC file format:
Marvin |
ISIS/Draw |
Comment |
Bond type |
||
Single |
|
|
Double |
|
|
Triple |
|
|
Aromatic |
|
|
Single Up |
|
Up |
Single Down |
|
Down |
Single Up or Down |
|
Either |
Double Cis or Trans |
|
Dbl Either |
Double C/T or unspec |
|
Double |
Single or Double |
|
Single/Double |
Double or Aromatic |
|
Double/Aromatic |
Any |
|
|
Coordinate |
|
|
Reacting center |
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Center |
|
|
Make/Break |
|
|
Change |
|
|
Make/Change |
|
|
Not Center |
|
|
Topology |
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In Ring |
|
|
In Chain |
|
|
Other |
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Stereo search |
|
|
Thickness |
|
|
Color |
|
|
Crossed bond |
|
|
Reaction features
The following reaction features of Marvin are exported to the SKC file format:
Marvin |
ISIS/Draw |
Comment |
Reaction arrow |
|
some types of reaction arrows are converted to single reaction arrows |
Reactant |
|
|
Product |
|
|
Agent |
|
|
Multiple step reaction with graphic arrows |
|
converted to Multiple step reaction |
Reaction and R-group combination |
|
|
Reaction and S-group combination |
|
|
Group features
The following groups are exported to the SKC file format as:
Marvin |
ISIS/Draw |
Comment |
S-groups |
||
Anypolymer (anyp) |
|
Any polymer type |
Component (c) |
|
Component type |
Copolymer (co) |
|
Copolymer type |
Copolymer, alternating (alt) |
|
Copolymer type with alternating polymer subtype |
Copolymer, block (blk) |
|
Copolymer type with block polymer subtype |
Copolymer, random (ran) |
|
Copolymer type with random polymer subtype |
Crosslink (xl) |
|
Crosslink type |
Generic () |
|
Generic type |
Graft (grf) |
|
Graft type |
Mer (mer) |
|
Mer type |
Mixture, ordered (f) |
|
Mixture type |
Mixture, unordered (mix) |
|
Mixture type |
Modification (mod) |
|
Modification type |
Monomer (mon) |
|
Monomer type |
Multiple S-Group (#) |
|
Multiple group type |
Repeating unit with repetition ranges(e.g.2,4-6) |
|
|
SRU polymer(n) |
|
Label and bracket type supported, repeat pattern not yet supported |
Superatom S-group |
|
|
Attached data |
|
|
R-groups |
||
R-group |
|
|
R-Logic |
|
|
Note: head-to-tail with flip (ht,f) and head-to-head with flip (hh,f) attributes are not handled because they are not supported by Symyx3.1 and ISIS/Draw.
Graphical objects
Rounded rectangle, ellipse and graphical bracket objects are supported, except for the line style. Text attributes are also exported.