From 195fa8ea7917fb5651513fd70563b21bf46cb97d Mon Sep 17 00:00:00 2001 From: Norwid Behrnd Date: Tue, 16 Jan 2024 18:18:03 +0100 Subject: [PATCH 1/5] correct example NHC ligand IMes/SIMes The previous definition of the IMes ligand was wrong. The new commit highlights the carbene character of the SIMes ligand by extending a double bond to the ion to complex. This appears to be a pattern justified for instance both by the visual depiction as well as the .mol file in ACS' set "common chemistry" about a second generation Grubbs-Hoveyda catalyst (CAS 246047-72-3)[1] with the saturated NHC ligand consulted today. [1] https://commonchemistry.cas.org/ Signed-off-by: Norwid Behrnd --- ligands/monodentate/groups.smi | 2 +- ligands/monodentate/imes.png | Bin 9527 -> 0 bytes .../monodentate/{imes.cjson => simes.cjson} | 28 +++++++----------- ligands/monodentate/simes.png | Bin 0 -> 11548 bytes 4 files changed, 11 insertions(+), 19 deletions(-) delete mode 100644 ligands/monodentate/imes.png rename ligands/monodentate/{imes.cjson => simes.cjson} (96%) create mode 100644 ligands/monodentate/simes.png diff --git a/ligands/monodentate/groups.smi b/ligands/monodentate/groups.smi index c82d68d..bf2049c 100644 --- a/ligands/monodentate/groups.smi +++ b/ligands/monodentate/groups.smi @@ -4,7 +4,6 @@ *C#[O] a carbonyl *C#[N] a cyano *C[CH3] a ethyl -Cc1cc(C)cc(c1N1CCN(C1*)c1c(C)cc(cc1C)C)C a imes *[N]#[C] a isocyano *C([CH3])[CH3] a isopropyl *[CH3] a methyl @@ -13,6 +12,7 @@ Cc1cc(C)cc(c1N1CCN(C1*)c1c(C)cc(cc1C)C)C a imes *[PH3] a phosphine *CC[CH3] a propyl *[N](C=C1)=CC=C1 a pyridyl 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a/ligands/monodentate/imes.cjson +++ b/ligands/monodentate/simes.cjson @@ -107,9 +107,9 @@ 0.2950375115703756, 5.787283005672643, -0.04225011908470685, - -2.0127886908519845, - 2.9643793621189234, - 1.482464801318469, + -2.0015869140625, + 2.9280271530151367, + 1.5361080169677734, -2.5618258495945945, 6.954602279166593, -0.7736460696173343, @@ -151,10 +151,7 @@ -0.5435772796487052, 1.719928229050943, 2.231726756953255, - -2.233810736757843, - -1.0575294494628906, - 3.1812362670898438, - 1.9747276306152344 + -2.233810736757843 ] }, "elements": { @@ -194,6 +191,7 @@ 1, 1, 1, + 0, 1, 1, 1, @@ -207,9 +205,7 @@ 1, 1, 1, - 1, - 1, - 0 + 1 ] }, "formalCharges": [ @@ -262,7 +258,6 @@ 0, 0, 0, - 0, 0 ], "labels": [ @@ -315,7 +310,6 @@ "", "", "", - "", "" ], "layer": [ @@ -368,7 +362,6 @@ 0, 0, 0, - 0, 0 ] }, @@ -478,9 +471,7 @@ 22, 48, 22, - 49, - 12, - 50 + 49 ] }, "order": [ @@ -521,8 +512,7 @@ 1, 1, 1, - 1, - 1, + 2, 1, 1, 1, @@ -580,6 +570,7 @@ ] }, "locked": [ + false, false ], 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zfCB~|oSoN|U)1{Ul1CZ|-8{wu(CPy!e`6xF+zWjtu}aY<6)1tEq$EK;c=}0v))GW( z6mb3~fH+uskT|K;_rPI!@IacES5vB*qS*>st{2YoL3?7+J`4UIoNPO&;Uxd8$# zw4SeqOMQfl;NI_$c$^e z$ubM%5QH-Ubg}y|s0Ib>>}0zaW?+DpLB9u%>TP9W^rfU^V0hTz&Yh>Qt&kz}y_x*_ znUX|=>>0uC%CXF~E>j9y!m1e;gF;}Xh>E^)Qjx%>6nh5jz5l-#1Y$dBS%{jZChxUt z7n5F)GUIjbv{$Gb09=$ijUUbTFnD?GgXX4}b|c#ghE?ckXfA#QHELi@BTSx06CKhw z2t%gYnRRfvPGPRnTMiDN($dD@1RJ`t3SHq=w26&oJ1}U*$|}#8LSdK>b#7^C36wr} z$$r7CVmwMPhzbg<9UP$DJYD_$H7<@6AI>AErS$`#xk?mm>F z3 Date: Tue, 16 Jan 2024 21:24:43 +0100 Subject: [PATCH 2/5] correct ligands/bidentate/dmpe Contrasting to a prior commit, dmpe is depicted as a diphosphine. To be consistent with the representation of monodentate/phosphine, charges in Avogadro's SMILES string on P are manually removed. 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a en-ethylenediamine [CH3][N]1([CH3])CC[N]([CH3])([CH3])[*]1 a tmeda-tetramethylethylenediamine [O]=C([O-][*][O-]1)C1=[O] a oxalate From 9fdfec1f437778d037daacecc747940dfe4309cf Mon Sep 17 00:00:00 2001 From: Norwid Behrnd Date: Tue, 16 Jan 2024 21:33:22 +0100 Subject: [PATCH 3/5] amend ligands/bidentate/dppe For the bidentate dppe ligand, the description by .cjson and SMILES string is complemented. To be consistent with the already present entry /ligands/monodentate/phosphine, Avogadro's charges on the SMILES string centred on P are removed. Signed-off-by: Norwid Behrnd --- ...ppe-1,2-bis(diphenylphosphino)ethane.cjson | 678 ++++++++++++++++++ .../dppe-1,2-bis(diphenylphosphino)ethane.png | Bin 10515 -> 12116 bytes ligands/bidentate/groups.smi | 1 + 3 files changed, 679 insertions(+) create mode 100644 ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson diff --git a/ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson b/ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson new file mode 100644 index 0000000..ca581f1 --- /dev/null +++ b/ligands/bidentate/dppe-1,2-bis(diphenylphosphino)ethane.cjson @@ -0,0 +1,678 @@ +{ + "atoms": { + "coords": { + "3d": [ + 1.2733, + -0.2323, + 0.1547, + 2.81, + -0.4058, + 0.2484, + 3.4608, + 0.9877, + 0.3557, + 3.5947, + 1.6318, + 1.6022, + 4.2313, + 2.8703, + 1.725, + 4.7129, + 3.5201, + 0.5963, + 4.5343, + 2.9412, + -0.6552, + 3.9048, + 1.6962, + -0.7749, + 3.3463, + -1.29, + -0.9199, + 4.5531, + -2.0978, + -0.4131, + 4.622, + -1.9386, + 1.1328, + 4.8541, + 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z`|>evsuzCJS`d)cO4cJSQqj+1P<4|n$D0jB0j_tsllJqIva+uUS%p5L<yS8$zkbNv+;OR4Gx7$Cd#{U)`}x%!=*lMS&* zkxnQ>pG&}#%f2#94-n%uwo&`Un41P8>+{-$MMab2<8BhKA-(uT*XrqC2@5f_c{0RZ zp>xQ^#U(gV>bNBHsiZ~RdI zDAs$*eHmFB6Qk+qSbFuRB~|MW-2Rm73Ym<4rHz(WY*UjgI9ZbaCsZ{Rg-n&w&Xz0u z3f|W_rxHO28d?>9KGM?T3zEy7V)cQ~R?~sTJ3q*v^NM%-gv4cuEePO&hX{g&Pu^Qu zB_n)tax-mhA-#*Ggd6ZE2cs~=1K{4fhcT)nFGwdpJo+gm+*Hkl@r_SSMc=SY`+mt< z@ish(qa-jOxLhRst;S_aY$FG@t2_a+YZ3rJ=b`9rkdf;EKRlFi15W3Cdmx0Rzefvl z|MM&JkY~>j7Cous@IoMVj#Q$gp-E0mOw7)nZEPx3D|ClJETW%!|C+ZF!kE)@KM)$Q^ouaop)vIr zI`Ho9d4tXLZIhGr!T-)6>o_<#FmDdP!2=W%Dk?XsKt)AGwj)#t5zld%mX;96 z`eE&5bd3HB5kZrRi|Xj;sJ@|L7Z*Tp(qKlf=ARxPkE)Y-W2dH!p!ki__7aoUz{0ac z5S;yJCvE38Kk(Z3F!Ymv?X{2I#bX_0&Wm18~QTng54l8c%ZEq8ZHqL zFt5Wc#}oL!c?=Wn@9$#=2fNrDl$G&gJl Date: Tue, 16 Jan 2024 21:52:42 +0100 Subject: [PATCH 4/5] exchange dative by single bonds for preview script Based on a discussion in the RDKit forum,[1] the use of single bonds instead of dative bonds appears more suitable. Its adoption drops the use of arrows to point towards the complexed ion. Signed-off-by: Norwid Behrnd --- scripts/depict_ligands.py | 11 ++++++++--- 1 file changed, 8 insertions(+), 3 deletions(-) diff --git a/scripts/depict_ligands.py b/scripts/depict_ligands.py index 55fb381..9a18ec1 100644 --- a/scripts/depict_ligands.py +++ b/scripts/depict_ligands.py @@ -56,14 +56,19 @@ def is_transition_metal(atom): ) -def set_dative_bonds(mol, fromAtoms=(6, 7, 8, 15, 16)): # i.e., C, N, O, P, S +def reset_dative_bonds(mol, fromAtoms=(6, 7, 8, 15, 16)): # i.e., C, N, O, P, S """convert some bonds to dative Replace any single bond between the dummy atom/transition metals and atoms with atomic numbers in fromAtoms with dative bonds. This approach differs to the original approach[1] to highlight the denticity of every ligand. + Because of a discussion in the user forum of RDKit,[2] the use of a dative + bond indicated by an arrow however is dropped; because results are depicted + and are not starting point of additional computation, single bonds appear + a suitable alternative to use. [1] http://rdkit.org/docs/Cookbook.html#organometallics-with-dative-bonds + [2] https://github.com/rdkit/rdkit/discussions/6995 Returns the modified molecule. @@ -82,7 +87,7 @@ def set_dative_bonds(mol, fromAtoms=(6, 7, 8, 15, 16)): # i.e., C, N, O, P, S == Chem.BondType.SINGLE ): rwmol.RemoveBond(nbr.GetIdx(), metal.GetIdx()) - rwmol.AddBond(nbr.GetIdx(), metal.GetIdx(), Chem.BondType.DATIVE) + rwmol.AddBond(nbr.GetIdx(), metal.GetIdx(), Chem.BondType.SINGLE) return rwmol @@ -96,7 +101,7 @@ def generate_previews(line): smiles = "*" + smiles mol = Chem.MolFromSmiles(smiles, sanitize=False) - mol = set_dative_bonds(mol) + mol = reset_dative_bonds(mol) svg = svgDepict(mol).replace("*", "") # save the SVG From 4a2e64793a0b0997e2f77c9028980226d8c26c30 Mon Sep 17 00:00:00 2001 From: Norwid Behrnd Date: Tue, 16 Jan 2024 21:59:40 +0100 Subject: [PATCH 5/5] apply new visual style (no dative bonds) Except for the ligand templates of sub set "haptic", the new visual style omitting the use of dative bonds is applied. Signed-off-by: Norwid Behrnd --- ligands/bidentate/acac-acetylacetonate.png | Bin 7421 -> 8676 bytes ligands/bidentate/bpy-bipyridine.png | Bin 7823 -> 8882 bytes ligands/bidentate/dithiolene.png | Bin 7636 -> 9186 bytes .../dmpe-1,2-bis(dimethylphosphino)ethane.png | Bin 8566 -> 8412 bytes .../dppe-1,2-bis(diphenylphosphino)ethane.png | Bin 12116 -> 12056 bytes ligands/bidentate/en-ethylenediamine.png | Bin 6153 -> 7264 bytes ligands/bidentate/oxalate.png | Bin 7936 -> 9720 bytes ligands/bidentate/phenanthroline.png | Bin 8840 -> 9411 bytes .../tmeda-tetramethylethylenediamine.png | Bin 6829 -> 8351 bytes ligands/monodentate/ammine.png | Bin 2931 -> 3398 bytes ligands/monodentate/aqua.png | Bin 3226 -> 3709 bytes ligands/monodentate/azido.png | Bin 4053 -> 5086 bytes ligands/monodentate/carbonyl.png | Bin 4801 -> 5793 bytes ligands/monodentate/cyano.png | Bin 4632 -> 5583 bytes ligands/monodentate/ethyl.png | Bin 3774 -> 4829 bytes ligands/monodentate/isocyano.png | Bin 4700 -> 5941 bytes ligands/monodentate/isopropyl.png | Bin 4144 -> 4486 bytes ligands/monodentate/methyl.png | Bin 3303 -> 3869 bytes ligands/monodentate/nitro.png | Bin 5194 -> 5834 bytes ligands/monodentate/nitrosyl.png | Bin 4624 -> 5973 bytes ligands/monodentate/phosphine.png | Bin 2827 -> 3338 bytes ligands/monodentate/propyl.png | Bin 3703 -> 4720 bytes ligands/monodentate/pyridyl.png | Bin 6289 -> 6995 bytes ligands/monodentate/t-butyl.png | Bin 6235 -> 7789 bytes ligands/monodentate/thiocyanato-N.png | Bin 5197 -> 6444 bytes ligands/monodentate/thiocyano.png | Bin 4861 -> 6292 bytes ligands/monodentate/thiol.png | Bin 3016 -> 3572 bytes ligands/monodentate/trimethylammonium.png | Bin 7851 -> 7804 bytes ligands/monodentate/trimethylphosphine.png | Bin 6178 -> 7763 bytes ligands/monodentate/triphenylphosphine.png | Bin 8938 -> 9340 bytes ligands/tetradentate/phthalocyanine.png | Bin 11829 -> 13229 bytes ligands/tetradentate/porphin.png | Bin 12578 -> 13462 bytes ligands/tridentate/9-ane-S3.png | Bin 9617 -> 11629 bytes .../tridentate/dien-diethylenetriamine.png | Bin 7475 -> 8923 bytes .../tridentate/tacn-147-triazacyclononane.png | Bin 8137 -> 9529 bytes ligands/tridentate/terpyridine.png | Bin 10897 -> 11986 bytes ligands/tridentate/tp-scorpionate.png | Bin 11508 -> 13002 bytes 37 files changed, 0 insertions(+), 0 deletions(-) diff --git a/ligands/bidentate/acac-acetylacetonate.png b/ligands/bidentate/acac-acetylacetonate.png index 1ebc2a6ba74ffd0d65954af70bc8e1220dc42755..be246272b4638f64ed3604665937a8d9c3378a8b 100644 GIT binary patch literal 8676 zcmbVygFydNBqb!IK|xAF5Trx8WGLy9PU(<( z$M5?C-uvF2-^6d`&YW}i*=Oyw)}C!o*Rd=6*NL=U5viK&}Ok6i11n?moJwq$tEl-!Y->S86w)z%?c)@?Yvl6Sjx$qJNpYdkImb|=>5-fDk~2| zHt*fLS79e3D_i*OLrThn;))ktM1+^mirO?8+$Wp->eJGu=>smMjZYc0tgJRd38`mh zW_ITqi!+*rFw_Dk-jGySj}?9RfS6RXwX;j+&_DPo`bS7q)WE3l$z(j!sP`o3f?FrZC^&EqywsnfjA z{|=?z_iSpb`<|m)R8&+`lap4TO`=dRv>y%;O>E-$7yZL2{Om7pz#F=yhH+$3QBf3+ 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