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cLogP Calculation - Osiris Property Explorer (193 words) |
 | Our in-house logP calculation method is implemented as increment system adding contributions of every atom based on its atom type. |
| Alltogether the cLogP predicting engine distinguishes 368 atom types which are composed of various properties of the atom itself (atomic no and ring membership) as its direct neighbours (bond type, aromaticity state and encoded atomic no). |
| More than 5000 compounds with experimentally determined logP values were used as training set to optimize the 369 contribution values associated with the atom types. |
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