Cluster 7:Libraries: Difference between revisions

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! File !! Size !! mapped !! unmapped->arthor (%unique)
! File !! Size !! mapped !! unmapped->arthor (%unique)
|-
|-
| fs5a_H10_23 ||  100 B ||  90.9B (80.1) || 19.1M (12.5M unique)
| fs5b_H10_25 ||  3.365 B ||  90.9B (80.1) || 19.1M (12.5M unique)
|-
|-
| fs5a_H24 ||  10 B ||  9B ||  XXXM. ()
| fs5b_H26 ||  2.893 B ||  9B ||  XXXM. ()
|-
| fs5b_H27 ||  4.929 B ||  9B ||  XXXM. ()
|-
| fs5b_H28A ||  5 B ||  9B ||  XXXM. ()
|-
| fs5b_H28B ||  2.704 B ||  9B ||  XXXM. ()
|-
| fs5b_H29A ||  5.851 B ||  9B ||  XXXM. ()
|-
| fs5b_H29B ||  ??? B ||  9B ||  XXXM. ()
|-
|-
| FS5_F5fvn_H35_39.smi ||  1 B ||  900M || 1.086B ( 770M unique)
| FS5_F5fvn_H35_39.smi ||  1 B ||  900M || 1.086B ( 770M unique)
Line 103: Line 113:
| FS5_F5fvn_H40_72.smi ||  1 B ||  900M || 1.201B (955M unique)
| FS5_F5fvn_H40_72.smi ||  1 B ||  900M || 1.201B (955M unique)
|-
|-
| Total (expected) || 5 B ||
| Total (expected) || 30 B ||
|}
|}


Line 153: Line 163:
| M_H28.smi ||  8.079B || 7.99B?? || 186.4M (22.3M unique)
| M_H28.smi ||  8.079B || 7.99B?? || 186.4M (22.3M unique)
|-
|-
| M_H29.smi ||  7.704B || 7.69B?? || 10.1M (552K unique)
| M_H29.smi ||  7.704B || 7.69B?? || 10.1M (348.3M unique)
|-
|-
! Total (est) !! 39.48B !! 38.5B?? !!
! Total (est) !! 39.48B !! 38.5B?? !!
Line 164: Line 174:
! File !! Size !! mapped !! unmapped->arthor (#unique)
! File !! Size !! mapped !! unmapped->arthor (#unique)
|-
|-
| M_H30.smi ||  6.891B ||  ?? || 502.1M (54.2M unique)
| M_H30.smi ||  6.891B ||  6.389B || 502.1M (54.2M unique)
|-
|-
| M_H31.smi ||  6.245B ||  90M || 745.6 M  
| M_H31.smi ||  6.245B ||  5.499B || 745.6 M (73.3M unique)
|-
|-
| M_H32.smi ||  5.959B ||  90M || 1.100B (#unique)
| M_H32.smi ||  5.959B ||  90M || 1.100B (162.6M unique)
|-
|-
| M_H33.smi ||  5.610B ||  90M || 10M
| M_H33.smi ||  5.610B ||  90M || 10M.
|-
|-
| M_H34.smi ||  5.126B ||  90M || 1.474B (#unique)
| M_H34.smi ||  5.126B ||  90M || 1.474B (162.6M unique)
|-
|-
| M_H35.smi ||  4.486B ||  90M || 10M
| M_H35.smi ||  4.486B ||  90M || 10M
|-
|-
| M_H36.smi ||  3.751B ||  90M || 1.513B (#unique)
| M_H36.smi ||  3.751B ||  90M || 1.513B (199.4M unique)
|-
|-
| M_H37.smi ||  3.012B ||  90M || 1.371B (#unique)
| M_H37.smi ||  3.012B ||  90M || 1.371B (200.5M unique)
|-
|-
| M_H38.smi ||  2.341B ||  90M || 1.094B (#unique)
| M_H38.smi ||  2.341B ||  90M || 1.094B (185.2M unique)
|-
|-
| M_H39.smi ||  1.775B ||  90M || 793M (#unique)
| M_H39.smi ||  1.775B ||  90M || 793M ( 159.5M unique)
|-
|-
| M_H40_41.smi ||  2.268B ||  1.317B (58.1%) || 950.9M (235.7M unique).
| M_H40_41.smi ||  2.268B ||  1.317B (58.1%) || 950.9M (235.7M unique).

Latest revision as of 01:39, 31 May 2026

  • So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort.
  • So far, total molecules (pre stereochemical expansion). HAC 05-29: 57.9 B, HAC 30+: 94.6 B
  • This excludes xREAL, which are ugly anyway.
  • Last update: May 7, 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
File Size mapped unmapped -> arthor (%unique) Comment
All_H05_29.smi ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
All_H30plus.smi ?? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated

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

FS5 Fvn (4)

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

FS5 - 30B under HAC30 (4)

File Size mapped unmapped->arthor (%unique)
fs5b_H10_25 3.365 B 90.9B (80.1) 19.1M (12.5M unique)
fs5b_H26 2.893 B 9B XXXM. ()
fs5b_H27 4.929 B 9B XXXM. ()
fs5b_H28A 5 B 9B XXXM. ()
fs5b_H28B 2.704 B 9B XXXM. ()
fs5b_H29A 5.851 B 9B XXXM. ()
fs5b_H29B ??? 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) 30 B

Enamine

Collections

File Size mapped unmapped -> arthor (%unique) Comment
REAL_stock.smi 5 M 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
REAL_H05_29-all.smi ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
REAL_all.smi ??? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated

REAL S

File Size mapped unmapped->arthor (unique) Comments
S_H11_25.smi 2.150B 2.149B (99.95%) 1.13M (306.6K unique)
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 - 5.6B inexpensive from Enamine "S".

This is a HUGE improvement over previous versions, which had only 800 M x S.

REAL M HAC 05-29

Over 99% coverage in Smallworld upto HAC29

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 2.700B (99.92%) 2.1M (552K unique)
M_H25.smi 4.328 B 4.318 B (99.77%) 10.1M (1.96M unique)
M_H26.smi 6.108 B 6.067B (99.32%) 41.1M (5.96M unique)
M_H27.smi 7.522B 7.412B (99.8%) 110.8M (13.4M unique)
M_H28.smi 8.079B 7.99B?? 186.4M (22.3M unique)
M_H29.smi 7.704B 7.69B?? 10.1M (348.3M unique)
Total (est) 39.48B 38.5B??

REAL M (HAC 30+)

Coverage in Smallworld anon falls off sharply after HAC30

File Size mapped unmapped->arthor (#unique)
M_H30.smi 6.891B 6.389B 502.1M (54.2M unique)
M_H31.smi 6.245B 5.499B 745.6 M (73.3M unique)
M_H32.smi 5.959B 90M 1.100B (162.6M unique)
M_H33.smi 5.610B 90M 10M.
M_H34.smi 5.126B 90M 1.474B (162.6M unique)
M_H35.smi 4.486B 90M 10M
M_H36.smi 3.751B 90M 1.513B (199.4M unique)
M_H37.smi 3.012B 90M 1.371B (200.5M unique)
M_H38.smi 2.341B 90M 1.094B (185.2M unique)
M_H39.smi 1.775B 90M 793M ( 159.5M unique)
M_H40_41.smi 2.268B 1.317B (58.1%) 950.9M (235.7M unique).
M_H42_65.smi 1.893B 90M 725.6M (# unique 40.5B)
Total 51B

WuXi

Collections

File Size mapped unmapped -> arthor (%unique) Comment
WuXi_stock 5 M 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_H05_29 5 M 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_H30_70 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_all.smi ??? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated

GalaXi

File Size mapped unmapped -> arthor (%unique) Comment
WuXi_Ph3_HAC05-19 3.24 M 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_Ph3_HAC20_29 2.021 B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_Ph3_HAC30-99 11.2 B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_Ph1_HAC30_70 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_Ph2_HAC30_70 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_Ph3_HAC30_70 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
Total (est) ?? B est.

XtalPi

File Size mapped unmapped -> arthor (%unique) Comment
Phase1 05 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
All_H30plus.smi ?? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated

OnePot

File Size mapped unmapped -> arthor (%unique) Comment
Phase1 05 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
All_H30plus.smi ?? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated

KzChBr

File Size mapped unmapped -> arthor (%unique) Comment
Phase1 05 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
All_H30plus.smi ?? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated
Teen H10-19 209.7 M 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated
Twen H20-29 14.89 B 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated
Thir H30-49 22.78 B 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated

MolPort

File Size mapped unmapped -> arthor (%unique) Comment
Phase1 05 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
All_H30plus.smi ?? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated


Stock

File Size mapped unmapped -> arthor (%unique) Comment
Small_vendors_H05_29 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
Small_vendors_H30_H99 ?? B est. 55 B(99%) est 248M (UNK unique) from HAC30 and beyond, not all enumerated
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