ChemAxon e274e1bada
18-11-2008 15:51:49
I have moved this topic to the appropriate forum. An expert will respond soon.
ChemAxon b124dd5f17
18-11-2008 16:05:23
HI,
Sorry for the confusion. There are no new forums (in fact we merged a 2 forums to reduce the total number), we have only renamed the existing forums to make it easier to navigate (we hope).
The email to you from the forum when a new response is received, should be functioning normally, please let me know if this is not the case.
Sorry again
Alex
User e7455c8684
20-11-2008 14:29:33
Hi, any update on this?
Could this problem be reproduced?
thanks,
Sorry for the bugging, but I'm really eager to know.
Jun
| fengjun wrote: |
| Code: |
public static void main(String[] args) {
MCS mcs = new MCS();
MolHandler mh = null;
MolHandler mh2 = null;
try {
mh = new MolHandler("c1ccccc1");
mh2 = new MolHandler("c1ccccc1C");
} catch (MolFormatException e) {
e.printStackTrace();
}
mcs.setQuery(mh.getMolecule());
mcs.setTarget(mh2.getMolecule());
//mcs.setMolecules(mh.getMolecule(),mh2.getMolecule());
if(mcs.findFirst()){
System.out.println(mcs.getResultSize());
}
}
|
return 6 correctly,
but
| Code: |
public static void main(String[] args) {
MCS mcs = new MCS();
MolHandler mh = null;
MolHandler mh2 = null;
try {
mh = new MolHandler("c1ccccc1");
mh2 = new MolHandler("Cc1ccccc1");
} catch (MolFormatException e) {
e.printStackTrace();
}
mcs.setQuery(mh.getMolecule());
mcs.setTarget(mh2.getMolecule());
//mcs.setMolecules(mh.getMolecule(),mh2.getMolecule());
if(mcs.findFirst()){
System.out.println(mcs.getResultSize());
}
}
|
return nothing,
Am I doing something wrong?
we are still using jchem 3.2.11
|
ChemAxon efa1591b5a
20-11-2008 14:52:02
Hi, I'm working on this right now.
It seems that in 5.2 it's works (I mean both ways) perfectly well.
I'll get back with a more elaborate response soon.
Regards,
Miklos
User e7455c8684
20-11-2008 14:59:58
Could it be fixed in JChem 3.2.12(?) ? or no more bug fix for 3.2.x ?
| mvargyas wrote: |
Hi, I'm working on this right now.
It seems that in 5.2 it's works (I mean both ways) perfectly well.
I'll get back with a more elaborate response soon.
Regards,
Miklos |
ChemAxon efa1591b5a
20-11-2008 16:01:16
Hi,
I can confirm that this was a bug in all versions of JChem 3.2.*
Your code is perfectly all right, it's the MCS search itself which is not working all right.
In the current version of JChem, which is 5.1 your test cases work both ways well. (For JChem 5.1 numerous minor releases are available, 5.1.03_2 is the most recent one, you may wish to follow this link to download:
http://www.chemaxon.com/jchem/download.html).
I am afraid that 3.2 is not supported any longer.
Best regards,
Miklos
User e7455c8684
20-11-2008 16:12:33
thanks for the help, but I'm afraid upgrading is not an option yet.
| mvargyas wrote: |
Hi,
I can confirm that this was a bug in all versions of JChem 3.2.*
Your code is perfectly all right, it's the MCS search itself which is not working all right.
In the current version of JChem, which is 5.1 your test cases work both ways well. (For JChem 5.1 numerous minor releases are available, 5.1.03_2 is the most recent one, you may wish to follow this link to download: http://www.chemaxon.com/jchem/download.html).
I am afraid that 3.2 is not supported any longer.
Best regards,
Miklos |
ChemAxon efa1591b5a
21-11-2008 08:43:05
Hm, then we should think about other options. Do you have any idea, suggestion? - apart from 3.2 patch release which is not an option, I'm afraid.
Miklos