which has some python bindings built in. I set some of this up for myself during my PhD but it was occasionally kind of a pain sometimes to get it to work. Also at the time I was a bit of a noob so there's that :).
It has some nice features for handling chemical structures, I used it mostly for translating one format into another and computing fingerprints, but I think more can be done.
In general I'd agree with @analog31, biology has some good OSS tools, physics has some good OSS tools, but you get to the bridging discipline of chemistry and you find very few. My theory re. organic chemistry and biochemistry applications: it's way more profitable to be closed source. In contrast to the other two fields (gross generalization I know, but somewhat true) there's a very large market for commercial software in Pharma. If someone is willing to pay top dollar, especially an industry that is paranoid about IP and therefore tends to (rightly or wrongly) prefer closed, proprietary solutions, then that's where software will end up.
http://openbabel.org/wiki/Main_Page
which has some python bindings built in. I set some of this up for myself during my PhD but it was occasionally kind of a pain sometimes to get it to work. Also at the time I was a bit of a noob so there's that :).
It has some nice features for handling chemical structures, I used it mostly for translating one format into another and computing fingerprints, but I think more can be done.
In general I'd agree with @analog31, biology has some good OSS tools, physics has some good OSS tools, but you get to the bridging discipline of chemistry and you find very few. My theory re. organic chemistry and biochemistry applications: it's way more profitable to be closed source. In contrast to the other two fields (gross generalization I know, but somewhat true) there's a very large market for commercial software in Pharma. If someone is willing to pay top dollar, especially an industry that is paranoid about IP and therefore tends to (rightly or wrongly) prefer closed, proprietary solutions, then that's where software will end up.