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Database preparation Property calculation | ||||
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There are a number of important structural and chemical features of molecules that it is desirable to limit for virtual screening, but don't fall into any of the other categories. These include simple measures such as molecular weight, ring count, ring-system size, size of non-ring structures, length of unbranched chains, hetero-atom fraction, halide fraction, formal charges and rotatable bonds. It also includes slightly more complex algorithms for hydrogen-bond donors and acceptors as well as chiral centers.
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Database preparation Property calculation | ||||
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