The atom properties are exported to CDX file format the following way:
Marvin | ChemBioDraw |
---|---|
Atomic charge | Supported |
's<n>' query property except 's*' | Substituents Exactly |
's*' query property | Free Sites '*0' |
'u' query property | Unsaturation |
Reaction Stereo | Supported |
Enhanced Stereochemistry | Supported |
Radical | Supported |
'h<n>' query property except 'h<0>' | Free Sites set to implicit hydrogens on the atom minus n. |
'h<0>' query property | Implicit Hydrogens not allowed. |
'rb<n>' query property | Ring Bond Count |
'H', 'X', 'R', 'r' query properties and Query Valence | Written and read as user definied properties. ChemBioDraw removes them. |
The following bond features exported to CDX file format from Marvin:
Marvin | ChemBioDraw |
---|---|
Single bond | |
Single bond | Plain |
Single bond Down | Hashed Wedged |
Bold | Bold bond |
Single bond Up | Hollow Wedged |
Coordinative bond | Dative |
Single bond Up or Down | Wavy |
Double bonds | |
Double bond | Plain |
Single or double query bond type | Tautomeric |
Aromatic | Aromatic bond |
Triple bond | Triple bond |
Bond properties | |
Query bonds | |
Any | Any bond |
S/D | Single or double query bond type |
S/A | Single or aromatic query bond type |
D/A | Double or aromatic query bond type |
Topology | |
Ring | Bond is in ring |
Chain | Bond is in chain |
Reaction center | |
Center | The bond is a reacting center. |
Make/Break | The bond is made or broken in the reaction |
Change | The bond (order) has changed in the reaction |
Make and Change | The bond is created and changed |
Not Center | The bond is not a reacting center |
Not modified | The bond is not modified in the reaction |
The following reaction arrows exported to CDX file format from Marvin:
Marvin | ChemBioDraw |
---|---|
Single reaction arrow type | Solid |
Double reaction arrow type | Retrosynthetic |
Resonance arrow type | Resonance |
Equilibrium arrow type | Equilibrium |
Marvin | ChemBioDraw |
---|---|
Any polymer S-group type | Anypolymer (anyp) |
Component S-group type | Component (c) |
Copolymer S-group type | Copolymer (co) |
Copolymer S-group type with alternating polymer S-group subtype | Copolymer, alternating (alt) |
Copolymer S-group type with block polymer S-group subtype | Copolymer, block (blk) |
Copolymer S-group type with random polymer S-group subtype | Copolymer, random (ran) |
Crosslink S-group type | Crosslink (xl) |
Generic S-group type | Generic () |
Graft S-group type | Graft (grf) |
Mer S-group type | Mer (mer) |
Formulation S-group type. | Mixture, ordered (f) |
Mixture S-group type | Mixture, unordered (mix) |
Modification S-group type | Modification (mod) |
Monomer S-group type | Monomer (mon) |
Multiple group S-group type | Multiple Group (#) |
SRU S-group type | SRU (n) |
Repeat pattern | |
Head-to-tail S-group connectivity | Head-to-Tail |
Head-to-head S-group connectivity | Head-to-Head |
Either unknown S-group connectivity | Either/Unknown |
Flip Type | Supported |
Marvin | ChemBioDraw |
---|---|
LP atoms | Exported as graphical Lone Pairs |
Absolute stereo | Exported as 'Abs' label |