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comparison test-data/LigA_output.txt @ 0:3de1359b86cc draft default tip

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"planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit def3e8d4a983ab47ceedde678f585b54c79bb8d1"
author chemteam
date Thu, 27 Jan 2022 17:17:54 +0000
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-1:000000000000 0:3de1359b86cc
1 Remark line goes here
2 MASS
3
4 BOND
5
6 ANGLE
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8 DIHE
9
10 IMPROPER
11 c2-ha-c2-ha 1.1 180.0 2.0 Using the default value
12 c2-c2-c2-os 1.1 180.0 2.0 Using the default value
13 c2-o -c2-o 1.1 180.0 2.0 Using the default value
14 c2-c3-c2-ha 1.1 180.0 2.0 Using the default value
15 c2-c2-c2-c2 1.1 180.0 2.0 Using the default value
16 c2-c2-c2-ha 1.1 180.0 2.0 Using the default value
17
18 NONBON
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