adding purchasing decisions to repo

synthetic-enumeration/sprint2/README.md

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+### Sprint 2 synthetic purchasing
+
+Results files accessed from folding at home server 10am BST 25-08-2020. 
+3363 molecules analysed (4018 expanded stereoisomers) from second covid-moonshot sprint. 
+
+
+### Identifying compounds for purchasing
+Compounds filtered to purchase molecules with predicted affinity improvements of 1 kcal/mol, relative to molecule `TRY-UNI-2eddb1ff-7`
+
+* Molecule `EN300-1940535` removed, as furan less preferable than comparible (in both structure and predicted affinity `EN300-330332`
+
+Following molecules were removed due to alkyl-bromide residues
+* `EN300-1274653`
+* `EN300-70105` 
+* `EN300-1915724`
+* `EN300-1909681`
+* `EN300-1274638`
+* `EN300-1910987`
+* `EN300-701252`
+* `EN300-1274639`
+* `EN300-1914939`
+
+Molecules flagged for consideration are those containing ester functional group
+
+| Title | Smiles | Notes |
+|-------|--------|-------|
+|EN300-1886131 | Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OCc3c(nc(s3)NC(=O)OC(C)(C)C)C | |
+|EN300-843777 |CCOC(=O)C(Cn1cc(nn1)COc2cc(cc(c2)Cl)CC(=O)Nc3cnccc3C)(F)F | Neighbouring F's will activate ester - don't make |
+|EN300-60436 |CCOC(=O)c1c2ccccc2oc1COc3cc(cc(c3)Cl)CC(=O)Nc4cnccc4C | |
+|EN300-301686 |Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)OCc3c4ccccc4n(n3)C(=O)OC(C)(C)C| |