Amazing depiction, John :) Is anything from my old SDG code left or did you write is all new? It looks great.
See my PS for the smiles from Alex Clarkâs seminal paper. They come out almost good :) I pasted the whole lot and your code was blazing fast. Really nice. We obviously still lack a honeycomb embedding for large rings and there are issues with some structures, but overall very good. Kind regards, Chris -- Dr. Christoph Steinbeck, Head of Cheminformatics and Metabolism European Bioinformatics Institute (EMBL-EBI), European Molecular Biology Laboratory Wellcome Trust Genome Campus, Hinxton, Cambridge CB10 1SD, UK Phone +44 1223 49 2640, Email: steinb...@ebi.ac.uk, Admin: khol...@ebi.ac.uk https://www.ebi.ac.uk/about/people/christoph-steinbeck What is man but that lofty spirit - that sense of enterprise. ... Kirk, "I, Mudd," stardate 4513.3.. PS: C1CCC(CC1)NC([C@H](c1ccc(c(c1)OC)OC)N(Cc1ccccc1OC)C(Cc1cccs1)=O)=O Cc1ccccc1C(c1ccccc1C)C(C(C(c1ccccc1C)c1ccccc1C)O)O CC(C)N(CC)c1c(c(c(c(c1O)N(CC)C(C)C)N(CC)C(C)C)O)N(CC)C(C)C Fc1ccccc1P(c1c(cccc1F)F)c1c(cccc1F)F c1ccc2c(CC(C(O)=O)C(O)=O)c3ccccc3c(CC(C(O)=O)C(O)=O)c2c1 c1c2c(ccc1Cl)NC(CN1CCOC21c1ccccc1Cl)=O c1ccccc1C1CC2(C3CCC4(C)C(CC(C=O)C4=O)C3CC=C2CC1c1c(cccc1Br)Br)CO Cl.CC1(C)CCCC2(C)C1C(C(C1(C)C2(C(CC(C)(C=C)O1)=O)O)O)O FC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F C/C=C\C(/C=C\C/C=C\CC)\C(=C(/C)\Cl)\Cl c1ccc(cc1)C(=O)OC1CC2CCC(C1C(=O)OC)N2 COC1(C2(C3C(C(C=CC3=O)=O)C1(C(=C2Cl)Cl)Cl)Cl)OC CC1(C)C2CCC13C(C2)=N[S+2](C3)([O-])[O-] COC1C(C2C(C(CO2)O1)O)O COc1cc2CCN(C)C3(c2cc1OC)C(c1c(ccc2c1OCO2)C3=O)O c1ccc(cc1)/C=C/1\C(NCC(N(C)C(C)C(NC(CC(C)C)C(N\1C)=O)=O)=O)=O c1ccc(cc1)CN1CCOCCOCCN(Cc2ccccc2)CCOCCOCC1 C1CCN(C1)C(CON=C/1Cc2c(c(cc(c2Cl)O)O)C(=O)O[C@H](C)C[C@@H]([C@@H](/C=C/C=C\1)O1)1)=O c1cccc2c1C(NCC(C(C(C)C(N(C)CC(NCC(NCC(NC2C)=O)=O)=O)=O)N1CCCCC1)=O)=O c1ccc2c3cc(ccc13)Oc1cc(ccc1C#N)C[nH0]1c(CN3CCN2C(C3)=O)c[nH0]c1 c1ccc(C[C@@H](C(N[C@H](Cc2c3ccccc3[nH]c2)C(N[C@@H](CCCN)C(N[C@@H](Cc2ccc(cc2)O)C(N[C@H](C(N[C@@H](C(C)C)C(O)=O)=O)CSSC(C)(C)[C@@H](C(N2)=O)NC([C@H](CC(O)=O)N)=O)=O)=O)=O)=O)2)cc1 C1CCCC2C1C12C2CCC1CC2.C1CC12C1CCC2CC1 Cl.Cl.Oc1ccc2CC3[C@](Cc4c(-c5ccccc5)c(C)[nH0](Cc5ccccc5)c4[C@@H]([C@](CCN3CC3CC3)(c2c1O1)2)1)2(O) C1CC2CCC3CCC4CCC5C6C4C3C2C6C1c1cc2C3CCC4CCC6CCC7CCC(C8C7C6C4C38)c2cc51 C12C3C4C5C1[Fe]2453789%10C6C7C8C9C6%10 F[B-3]1234[B-2]567[B-2]89%10[B-2]%11%12%13[B-2]%14%15%16[B-2]51([B-3]%14%2%1([B-3]%12%15%2([B-3]8%11%5([B-3]693([B-3]1524F)F)F)F)F)[C+]7%10%16%13 c12c3c4c5c6c1c1c7c6c6c8c5c5c9c%10c%11c%12c%13c%14c%15c%11c9c9c%11c%15c%15c%14c%14c%16c%13c%13c%12c(c6c6c%13c%12c%16c%13c%14c%14c%15c%15c%11c(c3c3c2c2c1c(c%13c2c%14c3%15)c%12c76)c9c45)c8%10 C12C3C4C5C6C7CCC8C9CCC%10C%11CCC%12C%13CCC%14C%15CCC%16C%17CCC%18C%19CCC%20C%21CCC%22C%23CCC%24C%25CCC%26C%27CCC7C7C%27C%27C%28C%26C%25C%25C%26C%24C%23C%23C%24C%22C%21C%21C%22C%20C%19C%19C%20C%18C%17C%17C%18C%16C%15C%15C%16C%14C%13C%13C%14C%12C%11C%11C%12C%10C9C9C(C68)C4C4C6C9C%12C8C9C%11C%14C%10C%11C%13C%16C%12C%13C%15C%18C%14C%15C%17C%20C%16C%17C%19C%22C%18C%19C%21C%24C%20C%21C%23C%26C%22C%23C%25C%28C%24C%25C%27C(C57)C3C3C%25C5C7C%25C%26C%27C%28CCC%29C%30CCC%31C%32CCC%33C%34CCC%35C%36CCC%37C%38CCC%39C%40CCC%41C%42CCC%43C%44CCC%45C%46CCC%47C%48CCC%28C%28C%48C%48C%49C%47C%46C%46C%47C%45C%44C%44C%45C%43C%42C%42C%43C%41C%40C%40C%41C%39C%38C%38C%39C%37C%36C%36C%37C%35C%34C%34C%35C%33C%32C%32C%33C%31C%30C%30C(C%27%29)C%25C%25C%27C%30C%33C%29C%30C%32C%35C%31C%32C%34C%37C%33C%34C%36C%39C%35C%36C%38C%41C%37C%38C%40C%43C%39C%40C%42C%45C%41C%42C%44C%47C%43C%44C%46C%49C(C%45C%48C(C%26%28)C7C3C%45%2)C(C41)C%44C6C8C%43C%42C9C%10C%41C%40C%11C%12C%39C%38C%13C%14C%37C%36C%15C%16C%35C%34C%17C%18C%33C%32C%19C%20C%31C%30C%21C%22C%29C%27C%23C%24C%25%5 > On 25 Oct 02015, at 14:43, Egon Willighagen <egon.willigha...@gmail.com> > wrote: > > On Sat, Oct 24, 2015 at 8:26 PM, John M <john.wilkinson...@gmail.com> wrote: >> Anyways, just deployed one to OpenShift running the latest CDK SnapShot with >> some improvements to layout: >> http://cdkdepict-openchem.rhcloud.com/depict.html > > Nice! > >> Are there any objections to distributing source/war via github >> ('/cdk/depict') as an app people can deploy locally? > > In general not a good idea to share binaries... I rather see a Maven > build that creates the war, and use an FTP server to distribute the > binaries... like with the CDK jar on SourceForge... > > That said, I am not sure how GitHub handles this need... but I think > sharing the binaries are a good idea. Why not use SourceForge for > this? > > If not clear, I don't have strong arguments against it, but if you > choose GitHub to distribute them, I recommend a separate repository, > outside the source code repos for the CDK Depict project. > > Egon > > -- > E.L. Willighagen > Department of Bioinformatics - BiGCaT > Maastricht University (http://www.bigcat.unimaas.nl/) > Homepage: http://egonw.github.com/ > LinkedIn: http://se.linkedin.com/in/egonw > Blog: http://chem-bla-ics.blogspot.com/ > PubList: http://www.citeulike.org/user/egonw/tag/papers > ORCID: 0000-0001-7542-0286 > ImpactStory: https://impactstory.org/EgonWillighagen > > ------------------------------------------------------------------------------ > _______________________________________________ > Cdk-user mailing list > Cdk-user@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/cdk-user ------------------------------------------------------------------------------ _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
