Charlie’s path to dEAth

June 20, 2009

ChemDeposit发布版本3

ChemDeposit是在Google Appengine (java) 上运行的化合物信息生成、存储、检索的服务。

在6月15号，就已经发布上去能工作的版本了，不过不能支持子结构检索，只能用指纹散列（fingerprint）做“近似子结构检索）。

为了调整CDK的版本，增加子结构检索(SMARTS Searching)，竟然用了一周的时间，遇到好多小问题。最难办的就是在客户机的SDK上运行OK，上传上去就不行的问题。最最难办的就是数据结构修改后，原有的数据成为非法数据删不掉的情况。

相关的问题和解决的过程在这里。

Jun 20, 2009

Version 3.

Using CDK jar version 1.2.3
Substructure Searching supported. That means the CDK SMARTS searching function works.
Similar Structure Searching (Tanimoto) supported.
Has a domain name www.chemdeposit.com

Filed by charlie at 10:56 pm under ChemDeposit, chemoinformatics
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June 15, 2009

Hosting CDK on Google App Engine

Google App Engine has supported java for a while. I don’t know if others have tried to hosting CDK jar on the App Engine. Last weekend I tried to build an application or App Engine based on CDK and fortunately it seems most parts works.

I have build a app named ChemDeposit, it can be visited at http://chemdeposit.appspot.com/

It accept SMILES inputs to add or view information generated by CDK. And there’s also an *almost* substructure search implementing just based on default fingerprints.

The InChI generator and SMARTS search functions can not work on App Engine and I pasted error informations at http://chemdeposit.appspot.com/cdk-on-appengine.jsp , hope there’s someone can help.

Filed by charlie at 3:38 pm under ChemDeposit, Tools, chemoinformatics
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