ChemAxon 60ee1f1328
23-10-2006 09:48:04
Hello,
For the following cartridge calls below, could you please indicate how I might implement the exact same events using only the ChemAxon Java APIs - presume I will always use Smiles to instantiate. Alternatively it would be useful to know if any of the below calls cannot be implemented with the Java APIs (I presume they must all be implementable in this way).
1. jc_equals (target,query) = 1
2. jc_compare (target,query,'t:e exactChargeMatching:y HCountMatching:E exactStereoMatching:y absoluteStereo:a stereoSearch:y')=1
3. Jcf_Standardize (target,'config:keepone');
4. Jcf_Standardize
(target,'config:dearomatize..[O:2]=[N:1]=O>>[O-:2][N+:1]=O..[c:1][O:2][c:3](=[O:4])-[c:5]-[c:6]>>[c:1][O:2][C:3](=[O:4])[CH:5]=[c:6]..
N=[N:1]#[N:2]>>N=[N+:1]=[N-:2]..[H:4][O:3][C:1]=[C:2]>>[H:4][C:2][C:1]=[O:3]..[H:4][O:3][C:1]#[C:2]>>[H:4][C:2]=[C:1]=[O:3]..[C][O-]>>CO..[c][O-]>>CO..C[N+:1][H:2]>>C[N:1]..
c[N+:1][H:2]>>c[N:1]');
As always thanks for any comments/help,
Cheers,
Daniel.
For the following cartridge calls below, could you please indicate how I might implement the exact same events using only the ChemAxon Java APIs - presume I will always use Smiles to instantiate. Alternatively it would be useful to know if any of the below calls cannot be implemented with the Java APIs (I presume they must all be implementable in this way).
1. jc_equals (target,query) = 1
2. jc_compare (target,query,'t:e exactChargeMatching:y HCountMatching:E exactStereoMatching:y absoluteStereo:a stereoSearch:y')=1
3. Jcf_Standardize (target,'config:keepone');
4. Jcf_Standardize
(target,'config:dearomatize..[O:2]=[N:1]=O>>[O-:2][N+:1]=O..[c:1][O:2][c:3](=[O:4])-[c:5]-[c:6]>>[c:1][O:2][C:3](=[O:4])[CH:5]=[c:6]..
N=[N:1]#[N:2]>>N=[N+:1]=[N-:2]..[H:4][O:3][C:1]=[C:2]>>[H:4][C:2][C:1]=[O:3]..[H:4][O:3][C:1]#[C:2]>>[H:4][C:2]=[C:1]=[O:3]..[C][O-]>>CO..[c][O-]>>CO..C[N+:1][H:2]>>C[N:1]..
c[N+:1][H:2]>>c[N:1]');
As always thanks for any comments/help,
Cheers,
Daniel.