Mercurial > repos > chemteam > qiskit_xyz2pdb

annotate test-data/structure_input.xyz @ 0:7372df4e8513 draft default tip

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planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
author chemteam
date Wed, 05 Jun 2024 20:06:27 +0000
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7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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1 16
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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3 R 0.0 0.0 0.0
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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4 H 2.193931 2.193931 -2.193931
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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5 Y 4.387862 0.0 -4.387862
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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6 Y 2.193931 -2.193931 -6.581793
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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7 K 0.0 -4.387862 -4.387862
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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8 F 2.193931 -2.193931 -6.581793
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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9 N 4.387862 0.0 -4.387862
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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10 S 2.193931 2.193931 -2.193931
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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11 T 0.0 4.387862 -4.387862
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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12 G -2.193931 6.581793 -2.193931
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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13 R -4.387862 4.387862 -0.0
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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14 H -2.193931 2.193931 2.193931
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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15 Y 0.0 0.0 -0.0
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
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16 H 2.193931 2.193931 -2.193931
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
parents:
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17 Y 4.387862 0.0 -4.387862
7372df4e8513 planemo upload for repository https://github.com/galaxycomputationalchemistry/galaxy-tools-compchem/ commit 02ff1748664d6b2729209b6bf1ef17ff81f6b290
chemteam
parents:
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18 Y 2.193931 2.193931 -2.193931