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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mm644706215
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e29fc499bf
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add mordred results
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2025-03-11 12:24:38 +08:00 |
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mm644706215
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818f461beb
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update
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2025-03-03 22:34:33 +08:00 |
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mm644706215
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5fa22a65da
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add
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2025-03-03 20:23:35 +08:00 |
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mm644706215
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4cb2d9f56c
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add 1dqsar
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2025-03-03 20:23:09 +08:00 |
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root
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0c941671cc
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add molpipline
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2024-10-10 17:16:48 +08:00 |
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root
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6ec7b7d81e
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update tools descrtipt
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2024-10-10 17:04:15 +08:00 |
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root
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af43b65d34
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update
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2024-09-28 13:14:52 +08:00 |
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lingyu zeng
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2f139ec93d
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Initial commit
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2024-09-25 15:07:09 +08:00 |
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