Questions tagged [databases]

For questions about finding and using databases of material and molecular properties.

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Database (or table) of functions obeying symmetry properties of space groups

I'm looking for a table or database containing mathematical functions that belong to crystallographic space groups by having the same symmetry elements. Imagine a 2D square planar lattice. It has a 4-...
Mika R.'s user avatar
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4 votes
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Which one of the following showing the correct structure Jsmol or Vesta? Or they are just same

Let me explain. I found that the structure for TiFeSi given in the ICSD database using Jsmol software is a little different from what can be obtained using Vesta software using the same cif file ...
Nilabja Kanti Sarkar's user avatar
4 votes
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Source for Hammett Parameters useable in QSAR model training?

I tried to create a QSAR (Quantitative Structure Activity Relationship) model for my thesis that tries to predict the melting points of certain ZIFs (Zeolitic Imidazolate Frameworks) based on relative ...
J.Doe's user avatar
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4 votes
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Why are some point groups for single atoms listed as Oh in the CCCBDB?

Does anyone know why the CCCBDB database lists the tin cation and antimony atom as having the Oh point group (please see the screenshot below from CCCBDB when I look at "All molecules sorted by ...
Xiong Sichao's user avatar
2 votes
1 answer

How to calculate pharmacore features?

Cross-posted at Bioinformatics.SE. I want to use the enzyme ß-Glucuronidase with the pharmit database. I uploaded my file for the receptor from pdb file. How can I get the pharmacore features? So one ...
Andrea's user avatar
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