List and discussion of various tools associated with Chemical Information Science. The objective is to identify topics that should be covered, and then create a forum for each of those. The topics of the additional forums can eventual evolve into lessons and TLOs. I am assuming these will algin with other resources like http://www.xcitr.org/ and http://en.wikibooks.org/wiki/Information_Competencies_for_Chemistry_Undergraduates
Below is something Leah shared for a grad level seminar
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1. Chemical Structure Drawing |
· Chemist/human readable · Machine readable |
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2. Molecular Modeling |
· Standard property calculations · Spectral analysis · Energy minimization |
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3. Searching & Retrieval - 1 |
· Property Data o Reported o Reference |
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Searching & Retrieval - 2 |
· Literature o Synthesis o Topic |
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4. Literature / Scholarly Communication – 1 |
· Following o Journals o Indices o Internet |
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Literature / Scholarly Communication – 2 |
· Contributing - Formal o Articles o Dissertation o Presentations |
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5. Literature / Scholarly Communication – 3 |
· Contributing - Public o Public outreach o Social o Micro-publishing |
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6. Workflow Management – 1 |
· Experimental o Procedures o Safety o Lab notebook |
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7. Workflow Management – 2 |
· Research Data o Collection o Calculations o File Formats o Archiving |
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8. Workflow Management – 3 |
· Communication o Citations o Manuscripts o Meetings o Ideas |
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9. Cheminformatics |
· Computational manipulation of chemical information beyond local results; best practices for practicing chemists |
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10. Chemical Linguistics |
· Philosophy of language · Chemical identifiers & representations · Natural language grammars |
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11. Analytical Approaches |
· Ontologies (based on domain motifs) · Statistics (based on what is in the data set) |
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13. Technologies |
· Markup · Machine learning · Evaluation |
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14. Applications |
· Property prediction · Structure-Activity Relationships (SAR) · Other data mining |