Moleco
Moleco stands for molecule to color. It generates unique color swatch for given substance based on its InChI notation. It can also generate color identification for mixture using MInChI notation.
How to run
moleco generate "InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3" --print
That will generate a color swatch for caffeine.
Installation
TODO
Support for mixtures
Of course in nature there is much more likely to see mixtures instead of single substances, so MInChI is supported as well. You can generate toothpaste:
moleco generate "MInChI=0.00.1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1&C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2&C7H5NO3S.Na/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);/q;+1/p-1&Ca.H3O4P.2H2O/c;1-5(2,3)4;;/h;(H3,1,2,3,4);2*1H2/q+2;;;/p-2&FH2O3P.2Na/c1-5(2,3)4;;/h(H2,2,3,4);;/q;2*+1/p-2&H2O/h1H2/n{6&2&&5&3&4&1}/g{215wf-3&25wf-2&1wf-2&8wf-3&2wf-3&5wf-1&15wf-3}" --print
or dishwashing liquid:
moleco generate "MInChI=0.00.1S/C12H26O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;/h2-12H2,1H3,(H,13,14,15);/q;+1/p-1&C18H30O3S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21;/h13-16H,2-12H2,1H3,(H,19,20,21);/q;+1/p-1&ClH.Na/h1H;/q;+1/p-1&H2O/h1H2/n{4&{2&4}&&{1&4}&3}/g{807wf-3&{6pp1&4pp1}117wf-3&1wf-2&{27pp0&73pp0}66wf-3&}" --print
or solution of 9-Borabicyclo[3.3.1]nonane in undefined amounts of hexanes:
moleco generate "MInChI=0.00.1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3&C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3&C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3&C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3&C8H15B/c1-3-7-5-2-6-8(4-1)9-7/h7-9H,1-6H2/n{5&{2&3&4&1}}/g{4mr-1&{&&&}}" --print
or, if you are fan, you can generate bechamel sauce:
moleco generate "MInChI=0.00.1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1&C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1&C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1&C20H30O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3/b9-6+,12-11+,16-8+,17-13+&C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13-/t21-,24+,25-,26+,27-/m1/s1&C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1&C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)&C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)&C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1&Ca/q+2&Na/q+1/n{{{{&}&6&11&&4}&{{&}&&&1&2&7&9&8&3&}}&{{&}&6&11&&&4&5&10}}/g{{{{56wf-2&25wf-3}8wf-1&3wf-3&1wf-2&125wf-4&}466wf-3&{{56wf-4&168wf-3}725wf-3&187wf-4&137wf-3&447wf-8&215wf-8&6365wf-8&1008wf-8&341wf-8&49wf-8&9wf-3}534wf-3}1pp1&{{6wv-1&2wv-2}2wv-2&8wv-5&48wv-5&48wv-3&36wv-3&&&}9pp1}" --print
How mixture bar sizes are calculated
First of all - values at mixture bar (at the bottom for mixtures) are on logharitmic scale. This may be problematic, since if you consider two solutions of ethanol, one 40% and second 70% - its hard to see what is what:
Not really a difference.
But that was not the goal - the goal was to quickly differ between solutions with small amounts of potentially harmful chemicals. Consider again solution of ethanol - one 40% in water, second 40% of ethanol and 0.1% of bitrex (denatonium benzoate) in water.
Now its easy to make a difference even if there are trace amounts of extra substances.
Motivation
TODO
Questions
Are there collisions?
TODO
Why no support for InChIKey?
TODO
Why the shape?
TODO
How to recognize the substance?
It may be challenging to recognize the substance based on the color swatch after some time, so be sure to keep the name of substance or InChI notation somewhere close if you are using just the swatch. If you have original image file though - original substance will be saved in EXIF metadata.
References
IhChI and MInChI
- https://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0068-4
- https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0357-4
- http://molmatinf.com/minchidemo/
- https://github.com/IUPAC/MInChI_demo