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Fixes #44 #45

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Fixes #44 #45

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afd24c3
update common atoms cound for side ring detection
ricrogz Jan 15, 2020
cc476fb
add norbornane template
ricrogz Jan 15, 2020
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4 changes: 2 additions & 2 deletions CoordgenFragmentBuilder.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -447,7 +447,7 @@ void CoordgenFragmentBuilder::buildRing(sketcherMinimizerRing* ring) const
for (auto& i : coords2) {
i = sketcherMinimizerPointF(i.x(), -i.y());
}
map<sketcherMinimizerAtom *, sketcherMinimizerPointF> map1, map2;
map<sketcherMinimizerAtom*, sketcherMinimizerPointF> map1, map2;
for (unsigned int i = 0; i < atoms.size(); i++) {
map1[atoms[i]] = coords[i];
map2[atoms[i]] = coords2[i];
Expand Down Expand Up @@ -1030,7 +1030,7 @@ void CoordgenFragmentBuilder::simplifyRingSystem(
/* disable macrocycles */
n++;
}
if (r->fusionAtoms.at(ringCounter).size() > 3) {
if (r->fusionAtoms.at(ringCounter).size() > 2) {
/* disable rings that share too many atoms */
n++;
}
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55 changes: 55 additions & 0 deletions templates.mae
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Original file line number Diff line number Diff line change
Expand Up @@ -7562,3 +7562,58 @@ f_m_ct {
}
}

f_m_ct {
s_m_title
s_m_entry_id
s_m_entry_name
s_m_subgroup_title
s_m_subgroupid
b_m_subgroup_collapsed
i_m_ct_format
:::
norbornane
81
norbornane.1
templates
templates
0
2
m_atom[7] {
# First column is atom index #
i_m_mmod_type
r_m_x_coord
r_m_y_coord
r_m_z_coord
i_m_residue_number
i_m_color
i_m_atomic_number
s_m_color_rgb
s_m_atom_name
:::
1 4 -1.808000 0.490200 0.000000 900 2 6 A0A0A0 ""
2 5 -2.522500 0.077700 0.000000 900 2 6 A0A0A0 ""
3 5 -2.522500 -0.747400 0.000000 900 2 6 A0A0A0 ""
4 4 -1.808000 -1.159800 0.000000 900 2 6 A0A0A0 ""
5 5 -1.093500 -0.747400 0.000000 900 2 6 A0A0A0 ""
6 5 -1.093500 0.077700 0.000000 900 2 6 A0A0A0 ""
7 5 -1.507100 -0.312700 0.000000 900 2 6 A0A0A0 ""
:::
}
m_bond[8] {
# First column is bond index #
i_m_from
i_m_to
i_m_order
:::
1 1 2 1
2 1 6 1
3 1 7 1
4 2 3 1
5 3 4 1
6 4 5 1
7 4 7 1
8 5 6 1
:::
}
}