Dear Rdkit-discussI am new to RDKit and have a few questions that I hope you can help answer. I am currently trying to find a suitable open source cartridge and database alternative to the commercial chemistry cartridges that only run on Oracle or Microsoft SQL Server. What I am hoping to find is an open source chemistry cartridge/database setup that has few dependencies, correct representation of chemistry and scale to several million compounds.
I would therefore greatly appreciate any information and experience from users and developers of RDKit on any of the following questions
1. What level of “correctness” in terms of chemistry does the current release of RDKit show? Here, I am thinking of things like conversion errors between different formats eg. SMILES to MDL molfile back to SMILES plus correct identification of hetero aromatic rings, chirality etc. 2. What are the users experience in terms of the RDKit cartridge running on PostgreSQL in terms of stability, scalability, speed and ease of use? I would also be very happy to know if anybody is currently using RDKit/Postgres in a production environment. 3. What are the main limitations to the RDKit cartridge compared to the commercial alternatives like Accelrys Direct or Daycart from Daylight?
4. What applications and tools are users building with RDKit? Any answer to the parts of the above would be of value to me. Thanks, Sune Askjaer Copenhagen, Denmark
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