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Add structures to Reduce regression tests #38

Closed russell-taylor closed 3 years ago

russell-taylor commented 3 years ago

These include most of the 200 most-popular ligands (other than polysaccharides).

1PE 1JSL
1PG 1D7C
2GP 1BIR
2PE 1OPX
3GP 1GOY
5GP 1A97
7HP 1I0I
7MQ 1R2C
A3P 1EFH
ACO 1P0H
ACP 1GLL
ACR 1ESW
ADE 1BJQ
ADN 1HO5
ADP 1AO0
AKG 1OS7
AMG 1BXH
AMP 1AER
ANP 1B63
AP5 1AKY
APC 1F9H
ARG 1F7U
ASP 1GCK
ATP 1AQ2
B12 1DIO
BCL 1DV3
BEN 1A0J
BEZ 1DJR
BGC 1UYY
BH4 1D1V
BOG 1B4W
BPH 1DV3
BTN 1AVD
C5P 1H7F
C8E 1BH3
CAA 1M76
CAM 1AKD
CB3 1KZJ
CIT 1GCZ
CMP 1CX4
COA 1JLL
CRY 1K26
CTP 1I52
CYS 1B23
DAD 1CJV
DAO 1E7F
BPB 1PRC
DCP 1LV5
DGA 1K4C
DHE 1AOF
DHT 1D2S
DIO 1DC1
DKA 1E7E
DOX 1G29
DTP 1CR2
DTT 1E42
EPE 1AJK
EST 1ERE
F3S 1L5J
F6P 1CNQ
FAD 1FND
FBP 1LDN
FER 1GKL
FLC 1P0Z
FMN 1AG9
FOK 1CJK
FOL 1PJ6
FPP 1JCQ
FS4 1AO0
FSO 1E1D
FTT 1FI1
FUC 1DAN
G6P 1BG3
GAL 1BOS
GDP 1A4R
GLC 1BDG
GLU 1EWK
GNP 1B23
GOL 1BIO
GSH 1DUG
GSP 1A2B
GTP 1CKM
GTS 1A0F
GTT 1DNC
GTX 1K3L
H4B 1N2N
HC4 1F98
HEC 1E85
HED 1B6I
HEM 106M
HEZ 1NHZ
IMO 1CG1
IMP 1GIM
LAT 1GWV
LDA 1F7S
LI1 1S8L
LYS 1E1O
MA4 1N9B
MAL 1CDG
MAN 1BWU
MES 10GS
MET 1F4L
MMA 1J4U
MO5 1G8T
MO6 1FC5
MPD 1AD2
MPO 1F07
MTX 1D1G
MYR 1BJ5
NAA 1E6R
NAD 1K6X
NAG 1A65
NAI 1I0Z
NAP 1TI7
NBN 103M
NCN 1L4F
NDG 1H3Y
NDP 1C3V
NGA 1AFB
NHE 1H9X
NIO 1D0V
NVP 1FKP
OLA 1GNI
ORO 1D3G
OXL 1DWK
OXM 1LDN
P6G 1O57
PC2 1BP1
PEG 1GAJ
PEP 1FWN
PG4 1C3V
PGA 1AMK
PGE 1LRJ
PHB 1BF3
PHQ 1KJP
PLD 1LSH
PLM 1E7H
PLP 1A5A
POP 1BZY
PQQ 1CQ1
PRP 1FSG
PUT 1A99
PYR 1H16
RET 1BRR
SAH 1AF7
SAM 1FPX
SAP 1AUX
SF4 1O94
SIN 1KNP
SPM 1RFF
SPO 1KBY
SUC 1EX2
T44 1HK3
TAR 1KWN
TDP 1MCZ
THM 1E2J
TMN 1M6Z
TMP 1E2D
TPP 1BFD
TRP 1C9S
TRS 1CPF
TTP 1G2V
TYD 1H7L
U10 1DV3
UD1 1FOA
UDP 1C3J
UFP 1O28
UMP 1HVY
UPG 1EK6
UPL 1LSH
URA 1GTH
XYS 1B3V
russell-taylor commented 3 years ago

Most of these could be downloaded with a script, but one didn't have a PDB file so had to be downloaded as a bundle.

Added them to the files in the list and GZipped all of the files so that they will be smaller in the repository.

Decompress and read them on standard input when running tests.