lingyuzeng

lingyuzeng pushed to main at lingyuzeng/tailscale-docker

2025-08-24 02:01:03 +00:00

9630563e08 add

92daf6d433 update to 1.78.3

350a5220c0 update to 1.78.3

9cc1079ca4 add derper file

09ce464cc0 add

lingyuzeng created branch main in lingyuzeng/tailscale-docker

2025-08-24 02:01:03 +00:00

lingyuzeng created repository lingyuzeng/tailscale-docker

2025-08-24 02:00:07 +00:00

lingyuzeng pushed to main at lingyuzeng/qsar

2025-08-24 01:59:02 +00:00

dde97adeb3 批量处理mopac 优化后的3d分子构象

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

1291f772c1 change sufixx

b7822ccf79 将mopac 优化后的最低构象out文件转为xyz或者sdf，mol2的脚本

1ede9fdec3 use balloon 3d mol

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lingyuzeng created branch main in lingyuzeng/qsar

2025-08-24 01:59:02 +00:00

lingyuzeng created repository lingyuzeng/qsar

2025-08-24 01:58:28 +00:00

lingyuzeng created branch main in lingyuzeng/pymol

2025-08-24 01:56:50 +00:00

lingyuzeng pushed to main at lingyuzeng/pymol

2025-08-24 01:56:50 +00:00

be2b157f55 删除辅因子

11c451ad67 表面透明度

c0618c822d 背景美化

237d2b4c93 select and create command

6e2c3c4f53 Merge branch 'main' of ssh://workspace.jmsu.top:2224/lingyuzeng/pymol

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lingyuzeng created repository lingyuzeng/pymol

2025-08-24 01:55:50 +00:00

lingyuzeng pushed to main at lingyuzeng/orca

2025-08-24 01:54:52 +00:00

8da2bea08b XTB

ca31731955 一次性添加

a00c4a384a resp orca docker-compose file bak

0409e0e203 remove

648a52c931 only 3dqsar build

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lingyuzeng created branch main in lingyuzeng/orca

2025-08-24 01:54:52 +00:00

lingyuzeng created repository lingyuzeng/orca

2025-08-24 01:52:04 +00:00

lingyuzeng pushed to main at lingyuzeng/vina_docking_batch

2025-08-20 14:01:53 +00:00

0d1d542919 过滤在 karamadock 与 AutoDock vina 中聚类后前 1000 分子在 glide 对接的交集结果.（trpe 与 fgbar）

lingyuzeng created repository lingyuzeng/diffgen

2025-08-18 14:21:27 +00:00

lingyuzeng pushed to main at lingyuzeng/vina_docking_batch

2025-08-18 07:50:19 +00:00

7ee5b18b99 聚类方法,聚类后选择打分最高那个分子,并对 karamadock 的结果求交集

lingyuzeng pushed to main at lingyuzeng/sqlmodel-pg-kit

2025-08-17 14:42:41 +00:00

093d8efd3b first add

lingyuzeng created branch main in lingyuzeng/sqlmodel-pg-kit

2025-08-17 14:42:41 +00:00

lingyuzeng created repository lingyuzeng/sqlmodel-pg-kit

2025-08-17 06:39:24 +00:00

lingyuzeng pushed to main at lingyuzeng/vina_docking_batch

2025-08-15 10:14:37 +00:00

b85b02b5c3 add cluster func

lingyuzeng pushed to main at lingyuzeng/vina_docking_batch

2025-08-12 10:45:39 +00:00

e58f90cd1e 过滤结果保存