[Cdk-user] Storing IAtomContainers in a Database

2013-09-24 Thread lochana menikarachchi
What is the recommended method for storing IAtomContainers in a database. Serialize? MDL Strings? Is there anyway to get the MDLV2000 representation as a String from IAtomContainer?? -- October Webinars: Code for

Re: [Cdk-user] Storing IAtomContainers in a Database

2013-09-24 Thread Egon Willighagen
On Tue, Sep 24, 2013 at 10:14 PM, lochana menikarachchi locha...@yahoo.com wrote: Is there anyway to get the MDLV2000 representation as a String from IAtomContainer?? Yes, use the Java StringWriter (pseudo code): StringWriter strWriter = new StringWriter(); writer =new

Re: [Cdk-user] Storing IAtomContainers in a Database

2013-09-24 Thread Joos Kiener
Since I have played around with this for a fairly long time, here some of my observations: - loading lots (thousands) of molfiles from relation databases is quiet slow - converting and full configuring Atomcontainers from molfiles is a very expensive operation - AtomContainers use a lot of memory

Re: [Cdk-user] Storing IAtomContainers in a Database

2013-09-24 Thread Nina Jeliazkova
On 25 September 2013 08:03, Joos Kiener j...@sunrise.ch wrote: Since I have played around with this for a fairly long time, here some of my observations: - loading lots (thousands) of molfiles from relation databases is quiet slow The slow part is not reading molfile from the database,