Re: [Cdk-user] Store molecules in a database

2007-11-22 Thread Javi Muriel Zafra
Javi Muriel Zafra CC: cdk-user@lists.sourceforge.net Asunto: Re: [Cdk-user] Store molecules in a database On Nov 21, 2007 3:32 PM, Javi Muriel Zafra <[EMAIL PROTECTED]> wrote: > > As I said before, I work with a group of molecules, so a smiles is > being processed, for example, is this: > &g

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Rajarshi Guha
On Nov 21, 2007 3:32 PM, Javi Muriel Zafra <[EMAIL PROTECTED]> wrote: > > As I said before, I work with a group of molecules, so a smiles is being > processed, for example, is this: > > CC1C=CC(=CC1)S(=O)ON > > Other smiles can be the following: > > NOS(=O)C=1C==1 > CCCOC(=O)C1C=CC(=CC1)S(=O)ON

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Javi Muriel Zafra
: [Cdk-user] Store molecules in a database On Nov 21, 2007 12:43 PM, Javi Muriel Zafra <[EMAIL PROTECTED]> wrote: > > org.openscience.cdk.geometry.GeometryToolsInternalCoordinates.distance > Calcul > ator(GeometryToolsInternalCoordinates.java:590) >... > What is the SMILES

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Rajarshi Guha
On Nov 21, 2007 12:43 PM, Javi Muriel Zafra <[EMAIL PROTECTED]> wrote: > > Hi again, > I've tried to apply smiles to store and retrieve molecules from database, > and it work right. > The problem now is that when I'm going to display a molecule that come from > a smiles of database, itsn't possible

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Javi Muriel Zafra
ks a lot! -Mensaje original- De: sushil ronghe [mailto:[EMAIL PROTECTED] Enviado el: miércoles, 21 de noviembre de 2007 14:11 Para: Javi Muriel Zafra Asunto: Re: [Cdk-user] Store molecules in a database You can read the molecule from .mol get the atom container convert it to smile and

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Egon Willighagen
On Nov 21, 2007 2:09 PM, Nina Jeliazkova <[EMAIL PROTECTED]> wrote: > Just had in mind, that using serialization for this purpose is not very > good idea, since the serialized object can change if the definition of e.g. > AtomContainer will be changed in future. > This will result in errors when

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Nina Jeliazkova
gt; So, I'll take a look about your information. > > Thanks again !! > > > -Mensaje original- > De: Rajarshi Guha [mailto:[EMAIL PROTECTED] > Enviado el: miércoles, 21 de noviembre de 2007 13:31 > Para: Javi Muriel Zafra > CC: cdk-user@lists.sourceforge.net &

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Javi Muriel Zafra
do el: miércoles, 21 de noviembre de 2007 13:31 Para: Javi Muriel Zafra CC: cdk-user@lists.sourceforge.net Asunto: Re: [Cdk-user] Store molecules in a database On Nov 21, 2007, at 6:42 AM, Javi Muriel Zafra wrote: > Hi. > > I'm working with molecules in an application, and I want to

Re: [Cdk-user] Store molecules in a database

2007-11-21 Thread Rajarshi Guha
On Nov 21, 2007, at 6:42 AM, Javi Muriel Zafra wrote: > Hi. > > I'm working with molecules in an application, and I want to store > them in a database. So, I would like to know how I can to store a > molecule what I have in a Molecule (or AtomContainer) object. The > type in which I store t

[Cdk-user] Store molecules in a database

2007-11-21 Thread Javi Muriel Zafra
Hi. I'm working with molecules in an application, and I want to store them in a database. So, I would like to know how I can to store a molecule what I have in a Molecule (or AtomContainer) object. The type in which I store the molecule in the database table is a Long Row, so I need to use the met