0
votes
1answer
33 views
Compute similarity between two distance matrices
I'm looking for a method to calculate the similarity between two distance matrices. I have two distance matrices that represents some X-data and another that represents Y-data and …
2
votes
3answers
64 views
Harvesting the DOI for a collection of articles
This is (not) specifically related to chemistry or open source, but I don't know where to look.
I have a number of articles (a couple of hunderd) in a bibtex file, and some of the …
3
votes
4answers
139 views
How do I automate the generation of 3D images of molecules?
Suppose I'm in the business of visualizing hundreds of molecules for a PDF file or web page. How can go about it in an automated way? The ideal, of course, is a short command-line …
1
vote
3answers
61 views
Easiest way to align two molecules from the command line?
I have two files (XYZ, for example) that contain one molecule each. My task is to align these two molecules, with respect to the RMS distance between their atoms or some other rele …
0
votes
4answers
51 views
How can we bootstrap critical mass for this forum?
In order for this website to be useful, we need content and reputation. How can this be achieved?
2
votes
4answers
28 views
Sample Dataset for QSAR
I am interested in learning about doing QSAR. Can you recommend a sample dataset that would be a good example for learning about QSAR analysis?
0
votes
5answers
52 views
What questions can I ask on Blue Obelisk Exchange?
What kind of questions are allowed on this site?
Below answers are personal opinions... This website is, however, a community effort; an effort started by people who collaborate o …
0
votes
2answers
31 views
How do I become a Blue Obelisk member?
Can you tell me how I can become an Blue Obelisk member?
1
vote
2answers
29 views
How do I use the BODR from Python?
I would like to access the Blue Obelisk Data Repository from within a script in Python. What is the easiest way? Are there any tools available to make that easier?
