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… The similarity search is based on a comparison of molecular fingerprints, so it is important to sketch a full molecule rather than a substructure …
… The similarity search in WebCSD is based on molecular fingerprints that are calculated using the chemical features of the molecule such as atom types, bond …
… molecular complementarity API functions including crystal packing similarity, powder X-ray diffraction simulation and comparison, as well as conformer …
… With all fingerprint-based methods of similarity searching there are certain strengths and weaknesses inherent in the fingerprint definitions …
… The Hydrogen Bond Propensity tool (accessed from within Mercury) accepts molecular input in a wide variety of formats. If you simply want to assess …
… , depending on your operating system, the command for this will be something similar to: yum install libXmu Please consult your system administrator for assistance …
… , the command for this will be something similar to: yum install freetype …
… Retrieval of Crystallographically-Derived Molecular Geometry Information I. J. Bruno, J. C. Cole, M. Kessler, Jie Luo, W. D. S. Motherwell, L. H. Purkis, B. R …
… Any molecular or crystallographic files displayed in Mercury can be assessed and the observed stereocentres (if any) can be classified as long as the molecular …
… to ensure this is not artifactual. This usually occurs when an equally good correlation is found between binding affinity and molecular weight. Both fitness …
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