{"action":"created","issue":{"url":"https://api.github.com/repos/openforcefield/cmiles/issues/10","repository_url":"https://api.github.com/repos/openforcefield/cmiles","labels_url":"https://api.github.com/repos/openforcefield/cmiles/issues/10/labels{/name}","comments_url":"https://api.github.com/repos/openforcefield/cmiles/issues/10/comments","events_url":"https://api.github.com/repos/openforcefield/cmiles/issues/10/events","html_url":"https://github.com/openforcefield/cmiles/issues/10","id":383580405,"node_id":"MDU6SXNzdWUzODM1ODA0MDU=","number":10,"title":"JSON input molecule","user":{"login":"ChayaSt","id":6598229,"node_id":"MDQ6VXNlcjY1OTgyMjk=","avatar_url":"https://avatars1.githubusercontent.com/u/6598229?v=4","gravatar_id":"","url":"https://api.github.com/users/ChayaSt","html_url":"https://github.com/ChayaSt","followers_url":"https://api.github.com/users/ChayaSt/followers","following_url":"https://api.github.com/users/ChayaSt/following{/other_user}","gists_url":"https://api.github.com/users/ChayaSt/gists{/gist_id}","starred_url":"https://api.github.com/users/ChayaSt/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/ChayaSt/subscriptions","organizations_url":"https://api.github.com/users/ChayaSt/orgs","repos_url":"https://api.github.com/users/ChayaSt/repos","events_url":"https://api.github.com/users/ChayaSt/events{/privacy}","received_events_url":"https://api.github.com/users/ChayaSt/received_events","type":"User","site_admin":false},"labels":[{"id":1007092610,"node_id":"MDU6TGFiZWwxMDA3MDkyNjEw","url":"https://api.github.com/repos/openforcefield/cmiles/labels/enhancement","name":"enhancement","color":"a2eeef","default":true}],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":10,"created_at":"2018-11-22T15:26:10Z","updated_at":"2018-11-30T15:44:37Z","closed_at":null,"author_association":"COLLABORATOR","body":"Add the ability to generate identifiers from QCSchema.\r\n\r\nThe minimum fields required to generate a molecular graph are different for RDKit and OpenEye. \r\nFor OpenEye, the minimum is either symbols and connectivity or symbols and geometry because OpenEye can perceive bonds and bond types from distance. However, the units need to be in Angstroms. @dgasmith, are the units in QCSchema always Bohr? Is there a way to ensure that? \r\nIf geometry exists we want to use it to make sure we get the stereochemistry right. \r\n\r\nFor RDKit, the connectivity table is needed. RDKit cannot perceive bonds from distance. "},"comment":{"url":"https://api.github.com/repos/openforcefield/cmiles/issues/comments/443244332","html_url":"https://github.com/openforcefield/cmiles/issues/10#issuecomment-443244332","issue_url":"https://api.github.com/repos/openforcefield/cmiles/issues/10","id":443244332,"node_id":"MDEyOklzc3VlQ29tbWVudDQ0MzI0NDMzMg==","user":{"login":"j-wags","id":16329175,"node_id":"MDQ6VXNlcjE2MzI5MTc1","avatar_url":"https://avatars2.githubusercontent.com/u/16329175?v=4","gravatar_id":"","url":"https://api.github.com/users/j-wags","html_url":"https://github.com/j-wags","followers_url":"https://api.github.com/users/j-wags/followers","following_url":"https://api.github.com/users/j-wags/following{/other_user}","gists_url":"https://api.github.com/users/j-wags/gists{/gist_id}","starred_url":"https://api.github.com/users/j-wags/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/j-wags/subscriptions","organizations_url":"https://api.github.com/users/j-wags/orgs","repos_url":"https://api.github.com/users/j-wags/repos","events_url":"https://api.github.com/users/j-wags/events{/privacy}","received_events_url":"https://api.github.com/users/j-wags/received_events","type":"User","site_admin":false},"created_at":"2018-11-30T15:44:36Z","updated_at":"2018-11-30T15:44:36Z","author_association":"NONE","body":"Very interesting! I was using that snippet there. Thanks for making the connection, I'll make sure it gets passed on to the other PR.\r\n\r\nThanks for doing the research above. I've got a few things to finish up with `Topology` right now, but I'll try out your code soon. "}}
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