Welcome to the CSD Python API forum. We hope that this will grow into a valuable resource for anyone looking at our Python API..

We would like this to become a friendly, welcoming and encouraging forum. It should be a place where anyone can come to share their Python API stories - both success and failures. Anyone with problems to solve, or recommendations to give, should feel comfortable posting here. Hopefully, this can become a source of inspiration and a hub of innovation.

I invite you to introduce yourself in this thread.  Who are you? What do you work on? What problems will the CSD Python API let you solve?

I guess that it falls to me for the first introduction.


I'm Stewart, and I work at the CCDC, where I lead the Life Sciences software development team. Collectively, we are responsible for bringing you various products, including the CSD Python API.


My background is in protein modelling and cheminformatics, although I've worked for most of the past decade as a scientific software engineer. The CSD Python API excites me because it opens up many of the CSD-based technologies. Until now these were only available in our desktop tools. With the API you can choose how to apply these technologies to solve your own problems rather than being able to apply them only how we thought you wanted.


I can hardly wait to see what amazing things everyone builds, and what scientific challenges they overcome, with our API!


I'm Andy, and I also work at the CCDC, where I am a postdoc in the Materials Sciences team. My background is in chemical crystallography, with a focus on intermolecular interaction energies. Now, for the most part, I get to do interesting research to try to make the tools available for structural analysis even better.

I'm excited about the CSD Python API because it's allowing me to effectively combine all sorts of different functionalities in really powerful ways, and I'm looking forward to seeing how the knowledge of everyone using our API can be combined to tackle all sorts of problems.


I'm Felix. At the moment I'm doing my PhD in chemistry. I'm working on experimental charge density studies of small molecules which includes programming in python. I stumbled upon this project and think it is a brilliant idea.

I'm Shyam and I also work at the CCDC in the Materials Science team. My background is in computational and solid state chemistry. I really like the idea of developing a community of CSD Python users.


I'm Michael. I work at Diamond Light Source as a post-doc on beamline I15-1 and was previously working in the data analysis group. We're looking at how we might use the CSD python API to check data that comes off the beamline against known structures in the CSD and whether it can be integrated with our existing software.


I'm Daniel and I'm working for Boehringer Ingelheim in Vienna at the department of medicinal chemistry. My goal is to facilitate the working live of the chemists by creating programs with the CSD Python API.


I am Fio, a postdoc in the CADD team at NIBR Emeryville. Currently working on descriptors for permeability modelling.

Hello everyone,

I am Khalil Abboud, director of the X-ray facilities lab in the Chemistry Department of the University of Florida. I have been at this position since August 1990.

I tried to download the script to "combine cif files". I created my account and went through email confirmation. I received the message with the links to confirm my email address.

But, I was never able to open the links provided, no matter what browser I tried.


Hey *,

I am Vladimir, a Data Scientist working in collaboration with Karlsruhe Institute of Technology on the problem of Azide polarity. CCDC is an awesome source of data and I thank you for creating the API.

I am Dikeos Mario Soumpasis,a Professor Emeritus  of the Technical University of Denmark,former head of the Biocomputation group at the Max-Planck Int.f.biophysical chemistry,Goettingen,senior consultant at the theoretical biology group.Los Alamos Natl.Lab,NM etc.Presently,I am doing independent research  in theoretical and computational biophysics and bioinformatics of nucleic acids and proteins.The CCDC python.api  helps me a lot to approach the gigantic amount  of structural information gathered in Cambridge and construct an interface with  the special algorithms I have developed and tested with my former students and colleagues over many years.

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