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Fix two bugs in assembly generation #555

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merged 3 commits into from
Apr 26, 2024

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0ut0fcontrol
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Two bugs:

  1. DeserializationError: Failed to deserialize category 'pdbx_struct_assembly_gen' #554
  2. fix bug in parsing oper_expression '(X0)(1-10,21-25)' from 1a34

…truct_assembly_gen'

example: 8h2u
nextgen cif:https://files-nextgen.wwpdb.org/pdb_nextgen/data/entries/divided/h2/pdb_00008h2u/pdb_00008h2u_xyz-enrich.cif.gz
```
_pdbx_struct_assembly_gen.assembly_id 1
_pdbx_struct_assembly_gen.oper_expression 1
_pdbx_struct_assembly_gen.asym_id_list
A,B,C,D,E,F,G,H,I,J,K,L,M,N,O,P,Q,R,S,T,U,V,W,X,Y,Z,AA,BA,CA,DA,EA,FA,GA,HA,IA,JA,KA,LA,MA,NA,OA,PA,QA,RA,SA,TA,UA,VA,WA,XA,YA,ZA,AB,BB,CB,DB,EB,FB,GB,HB,IB,JB,KB,LB,MB,NB,OB,PB,QB,RB,SB,TB,UB,VB,WB,XB,YB,ZB,AC,BC,CC,DC,EC,FC,GC,HC,IC,JC,KC,LC,MC,NC,OC,PC,QC,RC,SC,TC,UC,VC,WC,XC,YC,ZC,AD,BD,CD,DD,ED,FD,GD,HD,ID,JD,KD,LD,MD,ND,OD,PD,QD,RD,SD,TD,UD,VD,WD,XD,YD,ZD,AE,BE,CE,DE,EE,FE,GE,HE,IE,JE,KE,LE,ME,NE,OE,PE,QE,RE,SE,TE,UE,VE,WE,XE,YE,ZE,AF,BF,CF,DF,EF,FF,GF,HF,IF,JF,KF,LF,MF,NF,OF,PF,QF,RF,SF,TF,UF,VF,WF,XF,YF,ZF,AG,BG,CG,DG,EG,FG,GG,HG,IG,JG,KG,LG,MG,NG,OG,PG,QG,RG,SG,TG,UG,VG,WG,XG,YG,ZG,AH,BH,CH,DH,EH,FH,GH,HH,IH,JH,KH,LH,MH,NH,OH,PH,QH,RH,SH,TH,UH,VH,WH,XH,YH,ZH,AI,BI,CI,DI,EI,FI,GI,HI,II,JI,KI,LI,MI,NI,OI,PI,QI,RI,SI,TI,UI,VI,WI,XI,YI,ZI,AJ,BJ,CJ,DJ,EJ,FJ,GJ,HJ,IJ,JJ,KJ,LJ,MJ,NJ,OJ,PJ,QJ,RJ,SJ,TJ,UJ,VJ,WJ,XJ,YJ,ZJ,AK,BK,CK,DK,EK,FK,GK,HK,IK,JK,KK,LK,MK
```
@padix-key
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Looks good to me, thanks for the fixes! If you like you may add yourself to CONTRIB.rst as well.

We can ignore the failing doctests for now, they are caused by database changes in PubChem.

@0ut0fcontrol
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I'm very glad to be a contributor. 😁

@padix-key padix-key merged commit c125e15 into biotite-dev:master Apr 26, 2024
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2 participants