11# Packing Similarity Dendrogram
22
3- ## Summary:
3+ ## Summary
44
55This command-line script is designed to compare the packing of a set of input structures of a molecule (polymorphs,
66co-crystals, solvates, and hydrates). An all-to-all comparison of the structures is performed, considering _ only the
77heaviest components_ in each structure, and a packing-similarity dendrogram or tree is constructed using hierarchical
88clustering. This dendrogram shows the similarity between groups of structures and how these groups relate to one
99another.
1010
11- ## Requirements:
11+ ## Requirements
1212
1313CSD Python API (v. 1.0 or later), ` matplotlib ` and standard python packages.
1414
@@ -18,7 +18,7 @@ CSD Python API (v. 1.0 or later), `matplotlib` and standard python packages.
1818
1919- CSD-Materials or CSD-Enterprise
2020
21- ## Usage and Output:
21+ ## Usage and Output
2222
2323` python Packing_Similarity_Dendrogram.py -h ` will show the help text:
2424
@@ -110,7 +110,7 @@ than an RMSD tolerance). The `-ct` option can therefore be used to specific an R
110110conformations are matched and in, turn, whether two clusters that have only one molecule in common should be merged at
111111that level.
112112
113- ## Understanding the Dendrogram:
113+ ## Understanding the Dendrogram
114114
115115An example dendrogram (produced using CBZdataset.ind and related files; see supporting material
116116of [ Cryst. Growth Des., 2009, 9, 1869 _ –_ 1888] ( https://pubs.acs.org/doi/10.1021/cg801056c ) ) is shown below in Figure 1.
@@ -142,11 +142,11 @@ clustering.
142142If there are dangling nodes without an associated identifier, it is likely that there multiple structures given the same name
143143in the supplied file (searched through multiple databases say)
144144
145- ![ Figure 1] ( dendogram_figure_1.png )
145+ ![ Figure 1] ( assets/ dendogram_figure_1.png)
146146** Figure 1** : Example dendrogram based on a database of carbamazepine solid forms using the default single-linkage
147147clustering.
148148
149- ![ Figure 2] ( dendogram_figure_2.png )
149+ ![ Figure 2] ( assets/ dendogram_figure_2.png)
150150** Figure 2** : Example dendrogram based on a database of carbamazepine solid forms using complete- linkage clustering.
151151
152152The final option for clustering type is to merge clusters based on their average packing- similarity agreement. The
@@ -156,17 +156,18 @@ values and therefore the plot may become more complex visually.
156156There are several alternative schemes for linking clusters ( _ e.g._ weighting the average based on the cluster sizes)
157157that could also be implemented.
158158
159- ![ Figure 3] ( dendogram_figure_3.png )
159+ ![ Figure 3] ( assets/ dendogram_figure_3.png)
160160** Figure 3** : Example dendrogram based on a database of carbamazepine solid forms linking clusters based on their
161161average packing similarity.
162162
163- ## Caveats:
163+ ## Caveats
164164
165165The tool considers only the heaviest component in each crystal structure to enable comparison of multi-component forms
166166with pure forms. Results for _ Z_ ’ > 1 systems may not fully reflect differences between structures as the best match is
167167retained by default in the packing-similarity analysis.
168168
169- ## Authors:
169+ ## Authors
170+
170171_ Anthony Reilly_ (2016)
171172
172- > For feedback or to report any issues please contact [ support@ccdc.cam.ac.uk ] ( mailto:support@ccdc.cam.ac.uk )
173+ > For feedback or to report any issues please contact [ support@ccdc.cam.ac.uk ] ( mailto:support@ccdc.cam.ac.uk )
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