CDX Export options details
Atom properties
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. |
Bonds
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 |
Reaction arrow
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 |
Groups
| 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 |
Symbols
| Marvin | ChemBioDraw |
|---|---|
| LP atoms | Exported as graphical Lone Pairs |
| Absolute stereo | Exported as 'Abs' label |
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