Most organic chemists probably know internet databases as Emolecules or Chemexper, that allow searching suppliers of molecules basing on the structure. Also Scifinder or Reaxys are famous for structure searching ability. I wanted to have such a tool for chemical inventory in my own chemical company. I was looking for a commercial solution but they were either expensive or did not fulfill my expectations. As I am a hobbyist programmer I decided to create the database myself.
My goals were:
The components I used:
Assembling all the components was not an easy task but finally I did manage to meet the assumptions. The demo version of the inventory can be reached via this link:
I need to mention that some component (editing, SDF export, analytical data and history of changes) were disabled in this demo version. The database contains over 4 thousand entries. The server is rather ancient and weak (Pentium III) so the structure search is sometimes slow. The inventory can be also searched via names, molecular mass and other fields. It allows also to find the substance in Emolecules and Chemexper (available in edition window). When searching for structures keep in mind that the more complex structure in the query the searching is faster. E.g. searching for a structure containing just a single bond or benzene ring takes quite long (10s - weak server). But chlorobenzene or piperidine is much faster already.
I have used some components licensed with GNU GENERAL PUBLIC LICENSE. Thus I`m providing the source code of the full version of the database (with enabled editing, SDF export, analytical data and history of changes).
VISIT MY HOMEPAGE