6 Commits

Author	SHA1	Message	Date
mm644706215	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	2025-03-15 14:19:07 +08:00
mm644706215	1291f772c1	change sufixx	2025-03-15 14:17:13 +08:00
mm644706215	b7822ccf79	将mopac 优化后的最低构象out文件转为xyz或者sdf，mol2的脚本	2025-03-15 14:16:30 +08:00
mm644706215	1ede9fdec3	use balloon 3d mol	2025-03-11 18:32:21 +08:00
mm644706215	cbd7b96d54	add train qsar model script	2025-03-11 18:25:08 +08:00
mm644706215	2041bd4ec3	generate_3d_structures	2025-03-11 18:09:30 +08:00