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. 2023 Apr 13;19(14):4743–4756. doi: 10.1021/acs.jctc.3c00031

Table 2. Filters Applied at Runtime.

filter condition
Blind Test 5 and 6 targets not allowed
molecule is organic allowed
molecule is organometallic allowed
molecule max # atoms 100
molecule max atomic number 100
Z value Z = Wyckoff multiplicity
Z value 0 < Z ≤ 18
crystal packing coefficient, cpack 0.55 < cpack < 0.85
crystal has disorder not allowed
nonstandard space group settings not allowed
multiple polymorphs per entry not allowed
missing R-factor in entry allowed
exactly overlapping atoms not allowed