Cluster 7:Libraries: Difference between revisions

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So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort.   
* So Far seven indexed : 1) ChemSpace, 2) Enamine, 3) WuXi, 4) XtalPi, 5) OnePot, 6) KzChBr, 7) MolPort.   
* Last update: May 5, 2026
* 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 - All =
Line 69: Line 72:
|}
|}


== Fvn QQQ (3) ==
== FS5 Fvn (4) ==
 
{| class="wikitable"
{| class="wikitable"
|-
|-
Line 77: Line 81:
|-
|-
| FS5_F5fvn_H30_34.smi ||  10 B ||  9B ||  XXXM. ()
| 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) ==
{| class="wikitable"
|-
! File !! Size !! mapped !! unmapped->arthor (%unique)
|-
| fs5a_H10_23 ||  100 B ||  90.9B (80.1) || 19.1M (12.5M unique)
|-
| fs5a_H24 ||  10 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 86: Line 107:


= Enamine =  
= Enamine =  
== Collections ==
{| class="wikitable"
|-
! 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 ==
== REAL S ==
Line 92: Line 125:
! File !! Size !! mapped !! unmapped->arthor (unique) !! Comments
! File !! Size !! mapped !! unmapped->arthor (unique) !! 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_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_H26_29.smi ||  1.683B ||  1.668B (99.1%) || 15.4M (5.2M unique)
Line 98: Line 131:
| S_30_50.smi ||  1.786B ||  1.647B (92.2%) || 139M (60.0M 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.
! 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 ==  
== REAL M HAC 05-29 ==  
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| M_H26.smi ||  6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)
| M_H26.smi ||  6.108 B || 6.067B (99.32%) || 41.1M (5.96M unique)
|-
|-
| M_H27.smi ||  7.522B || 7.512B (99.86%) || 10.1M (???K unique)
| M_H27.smi ||  7.522B || 7.412B (99.8%) || 110.8M (13.4M unique)
|-
|-
| M_H28.smi ||  8.00B?? || 7.99B?? || 10.1M (552K unique)
| M_H28.smi ||  8.079B || 7.99B?? || 186.4M (22.3M unique)
|-
|-
| M_H29.smi ||  7.704B || 8.99B?? || 10.1M (552K unique)
| M_H29.smi ||  7.704B || 7.69B?? || 10.1M (552K unique)
|-
|-
| Total (est) || 39B
! Total (est) !! 39.48B !! 38.5B?? !!
|}
|}


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{| class="wikitable"
{| class="wikitable"
|-
|-
! File !! Size !! mapped !! unmapped(arthor)
! File !! Size !! mapped !! unmapped->arthor (#unique)
|-
|-
| M_H30.smi ||  6.891 B ||  90M || 10M
| M_H30.smi ||  6.891B ||  ?? || 502.1M (54.2M unique)
|-
|-
| M_H31.smi ||  10 B ||  90M || 10M
| M_H31.smi ||  6.245B ||  90M || 10M
|-
|-
| M_H32.smi ||  9 B ||  90M || 10M
| M_H32.smi ||  5.959B ||  90M || 10M. runs
|-
|-
| M_H33.smi ||  7 B ||  90M || 10M
| M_H33.smi ||  5.610B ||  90M || 10M
|-
|-
| M_H34.smi ||  6 B ||  90M || 10M
| M_H34.smi ||  5.126B ||  90M || 10M
|-
|-
| M_H35.smi ||  4.486 B ||  90M || 10M
| M_H35.smi ||  4.486B ||  90M || 10M
|-
|-
| M_H36.smi ||  3.751B ||  90M || 10M
| M_H36.smi ||  3.751B ||  90M || 10M
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| M_H39.smi ||  1.775B ||  90M || 10M
| M_H39.smi ||  1.775B ||  90M || 10M
|-
|-
| M_H40_41.smi ||  2.268B ||  90M || 10M
| M_H40_41.smi ||  2.268B ||  1.317B (58.1%) || 950.9M (235.7M unique).
|-
|-
| M_H42_65.smi ||  1.893B ||  90M || 10M
| M_H42_65.smi ||  1.893B ||  90M || 725.6M (# unique 40.5B)
|-
|-
| Total || 51B ||
| Total || 51B ||
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= WuXi =
= WuXi =
== Collections ==


{| class="wikitable"
{| class="wikitable"
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! File !! Size !! mapped !! unmapped -> arthor (%unique) !! Comment
! File !! Size !! mapped !! unmapped -> arthor (%unique) !! Comment
|-
|-
| Phase1 05 || ??? B ||  5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29
| 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 ==
 
{| class="wikitable"
|-
! File !! Size !! mapped !! unmapped -> arthor (%unique) !! Comment
|-
| WuXi_Ph1_HAC05-29 || ??? B ||  5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29
|-
| WuXi_Ph2_HAC05_29 || ??? B ||  5.559 B (99.0 %) || 55M (23.2M unique) || 100% enumeration to HAC29
|-
| WuXi_Ph3_HAC05-29 || ??? 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
|-
|-
| All_H30plus.smi ||  ?? B est.||  55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated
| Total (est) ||  ?? B est.||   
|}
|}


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|-
|-
| All_H30plus.smi ||  ?? B est.||  55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated
| All_H30plus.smi ||  ?? B est.||  55 B(99%) est || 248M (UNK unique) || from HAC30 and beyond, not all enumerated
|}
= Stock =
{| class="wikitable"
|-
! 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
|}
|}






[[Cluster 7]]
[[Category:Cluster 7]]
[[Libraries]]
[[Category:Libraries]]

Latest revision as of 19:59, 13 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)
fs5a_H10_23 100 B 90.9B (80.1) 19.1M (12.5M unique)
fs5a_H24 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

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 (552K 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 ?? 502.1M (54.2M unique)
M_H31.smi 6.245B 90M 10M
M_H32.smi 5.959B 90M 10M. runs
M_H33.smi 5.610B 90M 10M
M_H34.smi 5.126B 90M 10M
M_H35.smi 4.486B 90M 10M
M_H36.smi 3.751B 90M 10M
M_H37.smi 3.012B 90M 10M
M_H38.smi 2.341B 90M 10M
M_H39.smi 1.775B 90M 10M
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_Ph1_HAC05-29 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_Ph2_HAC05_29 ??? B 5.559 B (99.0 %) 55M (23.2M unique) 100% enumeration to HAC29
WuXi_Ph3_HAC05-29 ??? 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

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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