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 | ||
| Center | |
|
| Make/Break | |
|
| Change | |
|
| Make/Change | |
|
| Not Center | |
|
| Topology | ||
| In Ring | |
|
| In Chain | |
|
| Other | ||
| 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 © | |
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.