added hard-coded materials (manganese phthalocyanine, some pigments) to shared databases; added hard-coded coordinates for MnPC image

ChemID.py

@@ -199,7 +199,11 @@ def ImageFromSmiles(smiles):
     image = None
     if type(smiles) is str:
         try:
-            image = Draw.MolToImage(Chem.MolFromSmiles(smiles), size=(350, 350))
+            if smiles == 'C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Mn+2]':
+                mol = next(Chem.SDMolSupplier('MnPC.sdf', removeHs=False))
+                image = Draw.MolToImage(mol, size=(350, 350))
+            else:
+                image = Draw.MolToImage(Chem.MolFromSmiles(smiles), size=(350, 350))
         except ValueError:
             pass
     return image

MnPC.sdf

@@ -0,0 +1,136 @@
+250132349
+  -OEChem-01222411282D
+
+ 41 48  0     0  0  0  0  0  0999 V2000
+   0.10000   1.60000    0.0000 Mn  0  0  0  0  0  0  0  0  0  0  0  0
+  -3.30000   5.00000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  -2.90000   1.60000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   0.10000   4.50000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   3.60000   5.00000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  -3.30000  -2.00000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   3.20000   1.60000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   0.10000  -1.60000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   3.60000  -1.90000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+  -4.00000   3.10000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -1.50000   5.70000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -4.00000  -0.10000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   1.60000   5.70000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   4.30000   3.10000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -1.50000  -2.70000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   4.30000  -0.10000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -6.00000   2.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   1.60000  -2.70000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -0.90000   7.70000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -6.00000   0.60000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   1.00000   7.70000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   6.20000   2.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   6.20000   0.60000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -0.90000  -4.60000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   1.00000  -4.60000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -7.80000   3.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -1.90000   9.40000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -7.80000  -0.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   2.00000   9.40000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   8.00000   3.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   8.00000  -0.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -1.90000  -6.40000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   2.00000  -6.40000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -9.60000   2.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -9.60000   0.60000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -0.90000  11.20000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   1.00000  11.20000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   9.70000   2.50000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   9.70000   0.60000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  -0.90000  -8.20000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   1.00000  -8.20000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2 10  1  0  0  0  0
+  2 11  2  0  0  0  0
+  3 10  2  0  0  0  0
+  3 12  1  0  0  0  0
+  4 11  1  0  0  0  0
+  4 13  1  0  0  0  0
+  5 13  2  0  0  0  0
+  5 14  1  0  0  0  0
+  6 12  2  0  0  0  0
+  6 15  1  0  0  0  0
+  7 14  2  0  0  0  0
+  7 16  1  0  0  0  0
+  8 15  1  0  0  0  0
+  8 18  1  0  0  0  0
+  9 16  2  0  0  0  0
+  9 18  1  0  0  0  0
+ 10 17  1  0  0  0  0
+ 11 19  1  0  0  0  0
+ 12 20  1  0  0  0  0
+ 13 21  1  0  0  0  0
+ 14 22  1  0  0  0  0
+ 15 24  2  0  0  0  0
+ 16 23  1  0  0  0  0
+ 17 20  2  0  0  0  0
+ 17 26  1  0  0  0  0
+ 18 25  2  0  0  0  0
+ 19 21  2  0  0  0  0
+ 19 27  1  0  0  0  0
+ 20 28  1  0  0  0  0
+ 21 29  1  0  0  0  0
+ 22 23  1  0  0  0  0
+ 22 30  2  0  0  0  0
+ 23 31  2  0  0  0  0
+ 24 25  1  0  0  0  0
+ 24 32  1  0  0  0  0
+ 25 33  1  0  0  0  0
+ 26 34  2  0  0  0  0
+ 27 36  2  0  0  0  0
+ 28 35  2  0  0  0  0
+ 29 37  2  0  0  0  0
+ 30 38  1  0  0  0  0
+ 31 39  1  0  0  0  0
+ 32 40  2  0  0  0  0
+ 33 41  2  0  0  0  0
+ 34 35  1  0  0  0  0
+ 36 37  1  0  0  0  0
+ 38 39  2  0  0  0  0
+ 40 41  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_ID_TYPE>
+0
+
+> <PUBCHEM_TOTAL_CHARGE>
+0
+
+> <PUBCHEM_SUBSTANCE_ID>
+250132349
+
+> <PUBCHEM_SUBSTANCE_VERSION>
+1
+
+> <PUBCHEM_EXT_DATASOURCE_NAME>
+NIST
+
+> <PUBCHEM_EXT_DATASOURCE_REGID>
+FBVMGXXZRKLOMC-MXKBGJTJSA-N
+
+> <PUBCHEM_SUBSTANCE_SYNONYM>
+FBVMGXXZRKLOMC-MXKBGJTJSA-N
+Manganese phthalocyanine
+Manganese(II) phthalocyanine
+Manganese, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
+Manganese,[29H,31H-phthalocyaninato(2(-))-N<29>,N<30>,N<31>,N<32>](SP-4-1)-
+Phthalocyanine manganese
+
+> <PUBCHEM_XREF_EXT_ID>
+FBVMGXXZRKLOMC-MXKBGJTJSA-N
+
+> <PUBCHEM_EXT_DATASOURCE_URL>
+http://www.nist.gov/srd/nist1a.cfm
+
+> <PUBCHEM_CID_ASSOCIATIONS>
+135702311  1
+23930  2
+86280045  2
+
+> <PUBCHEM_COORDINATE_TYPE>
+1
+3
+
+$$$$

PHYSPROP_MP_data.tsv

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:a076dc715c14055e872256fd9bb7fff1e8c860e022b1b0cef559cb56e872a2f4
-size 131440
+oid sha256:de7f31b05ea0a60d15aa7aa35185e7639d19f1beba66680dab7b1d3c7d70997e
+size 131480

color2_module/colors.py

@@ -98,31 +98,31 @@ def app_post():
         isCA = False
 
     print(chemName)
-    if chemName == '68186-90-3':
-        #IDtype = 'SMILES'
-        #chemName = 'O=[Ti]=O.O=[Sb]O[Sb](=O)=O.O=[Cr]O[Cr]=O'
-        #iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
-        iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = None, chemName, 'O=[Ti]=O.O=[Sb]O[Sb]=O.O=[Cr]O[Cr]=O', 1100, None, None, 1001, None, 0
-        im = ImageFromSmiles(smiles)
-        im64 = Imageto64(im)
-        molImage = im64
-    elif chemName == '14325-24-7':
-        IDtype = 'SMILES'
-        chemName = 'C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Mn+2]'
-        iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
-        #iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = None, chemName, 'C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Mn+2]', 567.5, None, None, 500, None, 0
-    elif chemName == '68187-11-1' or chemName == 'Pigment Blue 36':
-        # Pigment Blue 36 (Al2O3·Cr2O3·CoO)
-        iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = None, chemName, 'O=[Al]O[Al]=O.O=[Cr]O[Cr]=O.[Co]=O', 1100, None, None, 1001, None, 0
-        im = ImageFromSmiles(smiles)
-        im64 = Imageto64(im)
-        molImage = im64
+#    if chemName == '68186-90-3':
+#        #IDtype = 'SMILES'
+#        #chemName = 'O=[Ti]=O.O=[Sb]O[Sb](=O)=O.O=[Cr]O[Cr]=O'
+#        #iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
+#        iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = None, chemName, 'O=[Ti]=O.O=[Sb]O[Sb]=O.O=[Cr]O[Cr]=O', 1100, None, None, 1001, None, 0
+#        im = ImageFromSmiles(smiles)
+#        im64 = Imageto64(im)
+#        molImage = im64
+#    if chemName == '14325-24-7':
+#        IDtype = 'SMILES'
+#        chemName = 'C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Mn+2]'
+#        iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
+#        #iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = None, chemName, 'C1=CC=C2C(=C1)C3=NC4=NC(=NC5=C6C=CC=CC6=C([N-]5)N=C7C8=CC=CC=C8C(=N7)N=C2[N-]3)C9=CC=CC=C94.[Mn+2]', 567.5, None, None, 500, None, 0
+#    if chemName == '68187-11-1' or chemName == 'Pigment Blue 36':
+#        # Pigment Blue 36 (Al2O3·Cr2O3·CoO)
+#        iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = None, chemName, 'O=[Al]O[Al]=O.O=[Cr]O[Cr]=O.[Co]=O', 1100, None, None, 1001, None, 0
+#        im = ImageFromSmiles(smiles)
+#        im64 = Imageto64(im)
+#        molImage = im64
     #elif chemName == '1326-53-6':
     #    IDtype = 'SMILES'
     #    chemName = 'C1=C2C(=C(C(=C1Cl)Cl)Cl)C3=NC4=NC(=NC5=NC(=NC6=C7C(=C([N-]6)N=C2[N-]3)C(=C(C(=C7Cl)Cl)Cl)Cl)C8=C5C(=C(C(=C8Cl)Cl)Cl)Cl)C9=C4C(=C(C(=C9Cl)Cl)Cl)Cl.[Cu+2]'
     #    iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
-    else:
-        iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
+#    else:
+    iupac, cas, smiles, MW, LogP, rho, mp, molImage, error = ResolveChemical(chemName, IDtype, get_properties=get_properties)
 
     if error > 0:
         # TODO output more useful info

custom_chemicals_db.tsv

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:e35d86380fe9a5ea099f0d8734762670c57e9437ead36b02ba9e1ce06fc6de41
-size 10174
+oid sha256:3dc9cf2c56f141aad1c46cc168d1a133d288a7fb51ee3290a62041fd117897f3
+size 13049