- Oct 18, 2023
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Katarzyna Zator authored
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Katarzyna Zator authored
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- Oct 13, 2023
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Katarzyna Zator authored
add N.4 and n-sulfoxide ie N=S type group, fix sigma hole geometric to use 0.0104 fit, amend C.ar gradient to -65 after all
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- Jul 31, 2023
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Katarzyna Zator authored
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Katarzyna Zator authored
fixing the oddly described sulfurs (so now geometric sigma hole definition) and hydrogens (typo in footprinting)
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- Jul 13, 2023
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Katarzyna Zator authored
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- Jul 11, 2023
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Katarzyna Zator authored
EdgeDetection carried out on middle surface for sigma-hole-containing comps, physically based 1.5/1.2 lone pair excision corrected to 1.2/1.0
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- Jul 07, 2023
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Katarzyna Zator authored
change csp default to 80 to exclude paracyclophane after all, min area for C.ar 1.85 as N.pl3 when sterically hindered by amide O
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Katarzyna Zator authored
made F and S and Hal sigma holes surface switching. Updated some very clunkuy MEPS owner code, deleted Atom_nH_df, added outer-sigma type
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- Jun 30, 2023
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Katarzyna Zator authored
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- Jun 27, 2023
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Katarzyna Zator authored
made F-C.ar be 2 lp and 2 pi, hence use different fits. Watch out, they're all designated as halves now!
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Katarzyna Zator authored
updated unit tests, fluorine is more flexible, as it'll have a pi system when bound to C.ar soon but for now in progress
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- Jun 21, 2023
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Katarzyna Zator authored
added changes to accommodate for necessarily all positive F AIPs to be zero in define_AIP.py, updated the outer surface lone pair search to work properly, and assign 1.0 fraction and outer isosurface with a new tyep: outer_polar
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- Jun 20, 2023
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Katarzyna Zator authored
changed sulfurs to follow definitions more strictly, removed lp/p_r_excl constants, having decided on 0.0020 for aromaics after all, removed overuse of MEPS, simplified polar and non-polar AIP defitions, made AIPclass variety for sigma holes
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- May 05, 2023
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Katarzyna Zator authored
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- Apr 27, 2023
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Katarzyna Zator authored
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- Apr 17, 2023
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Katarzyna Zator authored
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Katarzyna Zator authored
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Katarzyna Zator authored
Added P, Si, S.4 as new atoms types with no AIPs, added sigma hole for S.O, S.2.phene, S.2.ps to corroborate surface area data
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- Mar 05, 2023
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M.C. Storer authored
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M.C. Storer authored
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- Feb 08, 2023
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Katarzyna Zator authored
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Katarzyna Zator authored
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- Jan 25, 2023
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M.C. Storer authored
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- Jan 20, 2023
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M.C. Storer authored
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- Jan 17, 2023
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M.C. Storer authored
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M.C. Storer authored
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M.C. Storer authored
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M.C. Storer authored
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M.C. Storer authored
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- Jan 16, 2023
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M.C. Storer authored
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M.C. Storer authored
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M.C. Storer authored
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M.C. Storer authored
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- Jan 13, 2023
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M.C. Storer authored
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M.C. Storer authored
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- Jan 12, 2023
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M.C. Storer authored
Changing the FF used to generate conformation from UFF to MMFF because the MMFF correctly predicts intramolecular hbonds
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M.C. Storer authored
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- Jan 11, 2023
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M.C. Storer authored
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M.C. Storer authored
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