Cluster 7:Libraries: Difference between revisions
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== REAL M (HAC 30+) | == REAL M (HAC 30+) == | ||
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Revision as of 18:15, 5 May 2026
So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort.
- Last update: May 5, 2026
All - All
All of these are currently combined. We are asymptoting to 100% coverage under HAC30 in a single file.
- ChemSpace inStock 05-29
- Enamine inStock 05-29
- combine. FS5 05-29.
- Enamine S 11-25, 26-29
- Enamine M 11-23, 24,25,26,27,28,29
Chem-Space.com Freedom Space 5.0
- chemspace in stock.
- other chemspace libraries?
Collections (1+2+3 below)
| File | Size | mapped | unmapped -> arthor (%unique) | Comment |
|---|---|---|---|---|
| FS5_H05_29-all.smi | 5.614 B | 5.559 B (99.0 %) | 55M (23.2M unique) | 100% enumeration to HAC29 |
| FS5_all.smi | 56 B est. | 55 B(99%) est | 248M (UNK unique) | from HAC30 and beyond, not all enumerated |
Rule of 5 (1)
| File | Size | mapped | unmapped->arthor (%unique) | Comments |
|---|---|---|---|---|
| FS5_Ro5_H05-29.smi | 955M | 921.2M (96%) | 33.8M (14.7M unique) | "only" 1 B "squeaky clean" molecules. |
| FS5_Ro5_H30-32.smi | 1.728B | 1.48B (85.6%) | 248M (105M unique) | |
| FS5_Ro5_H33-34.smi | 1.40B | 855M (61.2%) | 542M (245M unique) | |
| FS5_Ro5_H35-38.smi | 920M | 417M (45%) | 503M (242M unique) | SW coverage gets poor here... Sent to NMS |
| Total | 5.003 B |
Beyond Rule of 5 (2)
| File | Size | mapped | unmapped->arthor (unique) |
|---|---|---|---|
| FS5_BRo5_H12_29.smi | 75.6M | 73.5M (97.2%) | 2.1M (1M unique) |
| FS5_BRo5_H30_36.smi | 1.45B | 700M (48%) | 749.6M (348M unique) |
| FS5_BRo5_H37_41.smi | 2.43B | 474M (19.5%) | 1.956B (983M unique) |
| FS5_BRo5_H42_60.smi | 1.04B | 70M (6.7%) | 970M (xxxM unique) |
| Total | 4.996 B |
Fvn QQQ (3)
| File | Size | mapped | unmapped->arthor (%unique) |
|---|---|---|---|
| FS5_F5fvn_H10_29.smi | 100 B | 90.9B (80.1) | 19.1M (12.5M unique) |
| FS5_F5fvn_H30_34.smi | 10 B | 9B | XXXM. () |
| FS5_F5fvn_H35_39.smi | 1 B | 900M | 1.086B ( 770M unique) |
| FS5_F5fvn_H40_72.smi | 1 B | 900M | 1.201B (955M unique) |
| Total (expected) | 5 B |
Enamine
REAL S
| File | Size | mapped | unmapped(arthor) | Comments |
|---|---|---|---|---|
| S_H11_25.smi | 2.150B | 2.149B (99.95%) | 1.13M (306.6K unique) | one mistake. Arthor atdb.fp file missing. regenerate. |
| S_H26_29.smi | 1.683B | 1.668B (99.1%) | 15.4M (5.2M unique) | |
| S_30_50.smi | 1.786B | 1.647B (92.2%) | 139M (60.0M unique) | |
| Total | 5.619 B | 5.464 B | - | 5.6 billion inexpensive from Enamine "S". This is a HUGE improvement over previous versions with only 800 M x S. |
REAL M HAC 05-29
| File | Size | mapped | unmapped(arthor) |
|---|---|---|---|
| M_H11_23.smi | 3.037 B | 3.0365 B (99.97%) | 546K (193K unique) |
| M_H24.smi | 2.702 B | ??B | 2.1M (%unique) |
| M_H25.smi | 4.328 B | 4.318 B (99.77%) | 10.1M (552K unique) |
| M_H26.smi | 2.5?? B | ??B | 10.1M (552K unique) |
| M_H27.smi | 4?? B | ??B | 10.1M (552K unique) |
| M_H28.smi | 6?? B | ??B | 10.1M (552K unique) |
| M_H29.smi | 10?? B | ??B | 10.1M (552K unique) |
| Total | 20B |
REAL M (HAC 30+)
| File | Size | mapped | unmapped(arthor) |
|---|---|---|---|
| M_30.smi | 100 B | 90M | 10M |
| M_31.smi | 100 B | 90M | 10M |
| M_32.smi | 100 B | 90M | 10M |
| M_33.smi | 100 B | 90M | 10M |
| M_34.smi | 100 B | 90M | 10M |
| M_35.smi | 100 B | 90M | 10M |
| M_36.smi | 100 B | 90M | 10M |
| M_37.smi | 100 B | 90M | 10M |
| M_38.smi | 100 B | 90M | 10M |
| M_M39.smi | 100 B | 90M | 10M |
| M_H40_41.smi | 100 B | 90M | 10M |
| M_H42_65.smi | 100 B | 90M | 10M |
| Total | 20B |