mm644706215
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dde97adeb3
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批量处理mopac 优化后的3d分子构象
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2025-03-15 14:32:17 +08:00 |
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mm644706215
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7d0dfb6fb4
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增加balloon二进制程序，与mopac的量子化学构象优化测试ipynb文件
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2025-03-15 14:19:07 +08:00 |
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mm644706215
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1291f772c1
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change sufixx
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2025-03-15 14:17:13 +08:00 |
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mm644706215
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b7822ccf79
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将mopac 优化后的最低构象out文件转为xyz或者sdf，mol2的脚本
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2025-03-15 14:16:30 +08:00 |
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mm644706215
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1ede9fdec3
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use balloon 3d mol
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2025-03-11 18:32:21 +08:00 |
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mm644706215
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cbd7b96d54
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add train qsar model script
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2025-03-11 18:25:08 +08:00 |
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mm644706215
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2041bd4ec3
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generate_3d_structures
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2025-03-11 18:09:30 +08:00 |
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