tag:blogger.com,1999:blog-7844526396210378482.post2442331830966623384..comments2024-01-31T09:23:26.925+00:00Comments on Noel O'Blog: cheminformatics.js: RDKitNoel O'Boylehttp://www.blogger.com/profile/03288289351940689018noreply@blogger.comBlogger9125tag:blogger.com,1999:blog-7844526396210378482.post-45801880593510518082015-05-23T18:56:43.637+01:002015-05-23T18:56:43.637+01:00Nice. I did manage to figure out how to handle Boo...Nice. I did manage to figure out how to handle Boost when compiling Helium (see next post) but it was very hacky.<br /><br />I won't be doing any more work on this, but I'm very interested to see where you guys take this. I'll add links from the top of this blog post to more recent work, for anyone who lands here.<br /><br />And as for Javascript APIs...um...something like jQuery? (A super useful comment I'm sure.) Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-11360730439654807472015-05-22T18:08:44.434+01:002015-05-22T18:08:44.434+01:00Noel, Greg and I just reached out to Guillaume reg...Noel, Greg and I just reached out to Guillaume regarding emscripten and he kindly pointed us to your blog.<br /><br />A few months, ago I made an RDKit fork which uses emscripten in the toolchain. (Great minds think alike,eh?) This allows compiling the SLN parser and actually running the regression tests under node as well.<br /><br />https://github.com/bp-kelley/rdkit/tree/dev/emscripten-support<br /><br />The hard part is getting CMAKE to see the emscripten supplied boost libraries, but I can forward you a FindBoost.cmake that helps to fix this if necessary and if you are still interested (it looks like you may not have enough time these days!).<br /><br />Anyway, nice work. If you have any thoughts about how an RDKit Javascript API should look, I'd love to hear them.Anonymoushttps://www.blogger.com/profile/08220913015418466051noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-21127027676311766012015-05-14T12:57:36.484+01:002015-05-14T12:57:36.484+01:00No time, I'm afraid.No time, I'm afraid.Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-67195458318645482722015-05-14T12:27:34.682+01:002015-05-14T12:27:34.682+01:00Dear Noel,
I made some progress to wrap RDKit fun...Dear Noel,<br /><br />I made some progress to wrap RDKit functions: <b>https://github.com/thegodone/RDKitjs</b><br /><br />Do you want to contribute ?<br /><br />best regards,<br /><br />GuillaumeGuillaume Godinhttps://www.blogger.com/profile/17207670669470073848noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-71221548783297745742015-05-06T16:35:18.245+01:002015-05-06T16:35:18.245+01:00Hello, It's working on MacOSX yosemite too!
cm...Hello, It's working on MacOSX yosemite too!<br />cmake 3.2.2, python 2.7.9, emscripten + fastcomp compiled on the mac!<br /> Guillaume Godinhttps://www.blogger.com/profile/17207670669470073848noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-19596613462234602712015-03-03T09:39:58.330+00:002015-03-03T09:39:58.330+00:00I've made a slight correction to the RDKit com...I've made a slight correction to the RDKit command-line. Should be RDKIT_BUILD_SLN_SUPPORT not RDK_BUILD_SLN_SUPPORT. Not sure if this helps you or not.Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-11991169645790305042015-03-03T07:06:06.391+00:002015-03-03T07:06:06.391+00:00Ok, on ubunut 14.04, I tried to compile with emscr...Ok, on ubunut 14.04, I tried to compile with emscripten but I have issues with pthread_create (unresolved symbol) and boost_path.<br /><br />I've received to compile rkdit with cmake 3.1.2 without any arguments (cmake ..). <br /><br />any ideas ?Guillaume Godinhttps://www.blogger.com/profile/17207670669470073848noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-53681779876527555442015-03-02T14:41:24.684+00:002015-03-02T14:41:24.684+00:00Yes indeed.Yes indeed.Noel O'Boylehttps://www.blogger.com/profile/03288289351940689018noreply@blogger.comtag:blogger.com,1999:blog-7844526396210378482.post-14946710032901188842015-03-02T14:37:06.444+00:002015-03-02T14:37:06.444+00:00Hello Noel,
Great job!
Q: Did you use also ubunt...Hello Noel,<br /><br />Great job!<br /><br />Q: Did you use also ubuntu 14.04 for rdkit depict conversion to js ?<br /><br />GuillaumeGuillaume Godinhttps://www.blogger.com/profile/17207670669470073848noreply@blogger.com