{"action":"created","issue":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/1058","repository_url":"https://api.github.com/repos/rdkit/rdkit","labels_url":"https://api.github.com/repos/rdkit/rdkit/issues/1058/labels{/name}","comments_url":"https://api.github.com/repos/rdkit/rdkit/issues/1058/comments","events_url":"https://api.github.com/repos/rdkit/rdkit/issues/1058/events","html_url":"https://github.com/rdkit/rdkit/pull/1058","id":176016875,"number":1058,"title":"Adds a FreeSASA adapter","user":{"login":"bp-kelley","id":9888416,"avatar_url":"https://avatars.githubusercontent.com/u/9888416?v=3","gravatar_id":"","url":"https://api.github.com/users/bp-kelley","html_url":"https://github.com/bp-kelley","followers_url":"https://api.github.com/users/bp-kelley/followers","following_url":"https://api.github.com/users/bp-kelley/following{/other_user}","gists_url":"https://api.github.com/users/bp-kelley/gists{/gist_id}","starred_url":"https://api.github.com/users/bp-kelley/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bp-kelley/subscriptions","organizations_url":"https://api.github.com/users/bp-kelley/orgs","repos_url":"https://api.github.com/users/bp-kelley/repos","events_url":"https://api.github.com/users/bp-kelley/events{/privacy}","received_events_url":"https://api.github.com/users/bp-kelley/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":5,"created_at":"2016-09-09T14:00:28Z","updated_at":"2016-09-15T09:36:20Z","closed_at":null,"pull_request":{"url":"https://api.github.com/repos/rdkit/rdkit/pulls/1058","html_url":"https://github.com/rdkit/rdkit/pull/1058","diff_url":"https://github.com/rdkit/rdkit/pull/1058.diff","patch_url":"https://github.com/rdkit/rdkit/pull/1058.patch"},"body":"Adds a very simple adapter to the FreeSASA library\r\n\r\nhttp://freesasa.github.io\r\n\r\nThere are two main functions, one computing the solvent accessible surface area SASA\r\n\r\n```\r\nstd::vector<double> radii;  // needs to be filled in somehow\r\ndouble sasa = FreeSASA::calcSASA(mol, radii);\r\n```\r\n\r\nAnd classifying the atoms and radii.  A classification in this case is Uknown, Polar and Apolar.  FreeSASA has standard techniques for identifying PDB residue information:\r\n\r\n```\r\n  std::vector<double> radii;\r\n  FreeSASA::classifyAtoms(mol, radii);\r\n```\r\n\r\nAlternatively, the SASA for a selection can be determined with query atoms.\r\n\r\n```\r\nconst QueryAtom * query = makeAtomInRingQuery();\r\ndouble apolard = FreeSASA::calcSASA(*mnoh, radii, ring);\r\n```"},"comment":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/comments/247282124","html_url":"https://github.com/rdkit/rdkit/pull/1058#issuecomment-247282124","issue_url":"https://api.github.com/repos/rdkit/rdkit/issues/1058","id":247282124,"user":{"login":"bp-kelley","id":9888416,"avatar_url":"https://avatars.githubusercontent.com/u/9888416?v=3","gravatar_id":"","url":"https://api.github.com/users/bp-kelley","html_url":"https://github.com/bp-kelley","followers_url":"https://api.github.com/users/bp-kelley/followers","following_url":"https://api.github.com/users/bp-kelley/following{/other_user}","gists_url":"https://api.github.com/users/bp-kelley/gists{/gist_id}","starred_url":"https://api.github.com/users/bp-kelley/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bp-kelley/subscriptions","organizations_url":"https://api.github.com/users/bp-kelley/orgs","repos_url":"https://api.github.com/users/bp-kelley/repos","events_url":"https://api.github.com/users/bp-kelley/events{/privacy}","received_events_url":"https://api.github.com/users/bp-kelley/received_events","type":"User","site_admin":false},"created_at":"2016-09-15T09:36:20Z","updated_at":"2016-09-15T09:36:20Z","body":"Agreed, but it needs to be on for Travis and appveyor to build it.   Classic chicken and egg here :)\n\n----\nBrian Kelley\n\n> On Sep 15, 2016, at 3:40 AM, Greg Landrum <notifications@github.com> wrote:\n> \n> @greglandrum commented on this pull request.\n> \n> In CMakeLists.txt:\n> \n> > @@ -39,6 +39,8 @@ option(RDK_USE_BOOST_SERIALIZATION \"Use the boost serialization library if avail\n>  option(RDK_BUILD_TEST_GZIP \"Build the gzip'd stream test\" OFF)\n>  option(RDK_OPTIMIZE_NATIVE \"Use native features while compiling.\" ON)\n>  option(RDK_USE_STRICT_ROTOR_DEFINITION \"Use the most strict rotatable bond definition\" ON)\n> +option(RDK_BUILD_FREESASA_SUPPORT \"build the rdkit freesasa wrapper\" ON )\n> I don't think we should default to ON until we have a bit more experience with the package.\n> \n> —\n> You are receiving this because you authored the thread.\n> Reply to this email directly, view it on GitHub, or mute the thread.\n> \n"}}
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