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• dde97adeb3 批量处理mopac 优化后的3d分子构象 main mm644706215 2025-03-15 14:32:17 +08:00
• 7d0dfb6fb4 增加balloon二进制程序，与mopac的量子化学构象优化测试ipynb文件 mm644706215 2025-03-15 14:19:07 +08:00
• 1291f772c1 change sufixx mm644706215 2025-03-15 14:17:13 +08:00
• b7822ccf79 将mopac 优化后的最低构象out文件转为xyz或者sdf，mol2的脚本 mm644706215 2025-03-15 14:16:30 +08:00
• 1ede9fdec3 use balloon 3d mol mm644706215 2025-03-11 18:32:21 +08:00
• cbd7b96d54 add train qsar model script mm644706215 2025-03-11 18:25:08 +08:00
• 2041bd4ec3 generate_3d_structures mm644706215 2025-03-11 18:09:30 +08:00
• e29fc499bf add mordred results mm644706215 2025-03-11 12:24:38 +08:00
• 818f461beb update mm644706215 2025-03-03 22:34:33 +08:00
• 5fa22a65da add mm644706215 2025-03-03 20:23:35 +08:00
• 4cb2d9f56c add 1dqsar mm644706215 2025-03-03 20:23:09 +08:00
• 0c941671cc add molpipline root 2024-10-10 17:16:48 +08:00
• 6ec7b7d81e update tools descrtipt root 2024-10-10 17:04:15 +08:00
• af43b65d34 update root 2024-09-28 13:14:52 +08:00
• 2f139ec93d Initial commit lingyu zeng 2024-09-25 15:07:09 +08:00