Visually guiding and controlling the search while mining chemical structures
In this paper we present the work in progress on LogCHEM, an ILP based tool for discriminative interactive mining of chemical fragments. In particular, we describe the integration with a molecule visualisation software that allows the chemist to graphically control the search for interesting pattern...
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| Outros Autores: | , , |
| Formato: | book |
| Idioma: | eng |
| Publicado em: |
2009
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| Assuntos: | |
| Texto completo: | https://repositorio-aberto.up.pt/handle/10216/67148 |
| País: | Portugal |
| Oai: | oai:repositorio-aberto.up.pt:10216/67148 |
| Resumo: | In this paper we present the work in progress on LogCHEM, an ILP based tool for discriminative interactive mining of chemical fragments. In particular, we describe the integration with a molecule visualisation software that allows the chemist to graphically control the search for interesting patterns in chemical fragments. Furthermore, we show how structured information, such as rings, functional groups like carboxyl, amine, methyl, ester, etc are integrated and exploited in LogCHEM. |
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