±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 752  |  »Ø¸´: 4
µ±Ç°Ö÷ÌâÒѾ­´æµµ¡£

bbslover

½ð³æ (ÕýʽдÊÖ)

[½»Á÷] ¡¾ÌÖÂÛ¡¿ÓÐsmiles·Ö×Ó¸ñʽ£¬ÈçºÎµÃµ½ÏàÓ¦µÄ2DºÍ3D»¯Ñ§½á¹¹Ê½£¿

ÓÐsmiles·Ö×Ó¸ñʽ£¬ÈçºÎµÃµ½ÏàÓ¦µÄ2DºÍ3D»¯Ñ§½á¹¹Ê½£¿   ÓÃÄǸömolecular networkÍøÕ¾Â𣿳ýÁËÕâ¸ö»¹ÓÐÊ²Ã´ÍøÕ¾£¬»òÕßÓÃʲôÈí¼þÄØ£¿
»Ø¸´´ËÂ¥
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yalefield

½ð³æ (ÎÄ̳¾«Ó¢)

ÀϺºÒ»Ã¶

¡ï
Сľ³æ(½ð±Ò+0.5):¸ø¸öºì°ü£¬Ð»Ð»»ØÌû½»Á÷
¶þά
babel -ismi test.smi -omol test.mol
Èýά
babel -ismi test.smi -omol test.mol --gen3d
2Â¥2009-10-14 06:41:33
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bbslover

½ð³æ (ÕýʽдÊÖ)

ÒýÓûØÌû:
Originally posted by yalefield at 2009-10-14 06:41:
¶þά
babel -ismi test.smi -omol test.mol
Èýά
babel -ismi test.smi -omol test.mol --gen3d

ºÃµÄ£¬ babel ºÍ openbabelµÄ¹ØÏµ ÊDz»ÊÇ£¬openbabelÊÇgui½çÃæ²Ù×÷£¬babelÓÃÃüÁî²Ù×÷£¬ ËûÃÇÊÇͬһ¸öÈí¼þÂð£¿
3Â¥2009-10-14 15:14:14
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yalefield

½ð³æ (ÎÄ̳¾«Ó¢)

ÀϺºÒ»Ã¶

ÊǵĿ©¡£
4Â¥2009-10-14 16:13:25
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

bbslover

½ð³æ (ÕýʽдÊÖ)

5Â¥2009-10-14 20:29:04
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ bbslover µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏÓ뻯¹¤306·ÖÕÒµ÷¼Á +12 ²×º£ÇáÖÛe 2026-04-03 13/650 2026-04-04 23:45 by lqwchd
[¿¼ÑÐ] 285Çóµ÷¼Á +8 ŶßϺôo 2026-04-04 8/400 2026-04-04 23:16 by lqwchd
[¿¼ÑÐ] 286Çóµ÷¼Á +3 ²Ýľ²»ÑÔ 2026-04-04 3/150 2026-04-04 22:40 by lbsjt
[¿¼ÑÐ] 322Çóµ÷¼Á£ºÒ»Ö¾Ô¸ºþÄÏ´óѧ ²ÄÁÏÓ뻯¹¤£¨085600£©£¬ÒѹýÁù¼¶¡£ +15 XXСµË 2026-03-29 17/850 2026-04-04 22:28 by hemengdong
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +4 dxyµ÷¼Á 2026-04-04 4/200 2026-04-04 22:04 by hemengdong
[¿¼ÑÐ] Çóµ÷¼Á +3 ũҵ¹¤³ÌÓëÐÅÏ¢¼ 2026-04-04 3/150 2026-04-04 12:19 by Éá¶øºóµÃ
[¿¼ÑÐ] Çó²ÄÁϵ÷¼Á£¬Ò»Ö¾Ô¸Ö£ÖÝ´óѧ289·Ö +15 ˶ÐǸ° 2026-04-03 15/750 2026-04-04 01:01 by userper
[¿¼ÑÐ] 311Çóµ÷¼Á +20 zchqwer 2026-04-01 22/1100 2026-04-03 22:09 by lglzsd
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +7 ÏàÐűػá¹ââÍòÕ 2026-04-02 7/350 2026-04-03 16:48 by rzh123456
[¿¼ÑÐ] 289-Çóµ÷¼Á +4 ÕâÀïÊÇ_ 2026-04-03 4/200 2026-04-03 14:23 by 1753564080
[¿¼ÑÐ] 085501Ò»Ö¾Ô¸Ì칤´ó£¬»úеר˶Çóµ÷¼Á£¬¿ç²ÄÁÏ +3 33ÉÏ 2026-04-03 3/150 2026-04-03 14:08 by 1753564080
[¿¼ÑÐ] 279Çóµ÷¼Á +6 qazplm0852 2026-04-02 6/300 2026-04-03 10:03 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸Î人Àí¹¤0856£¬³õÊÔ334 +3 26¿¼ÑвÄÁÏ 2026-04-02 3/150 2026-04-02 21:22 by dongzh2009
[¿¼ÑÐ] 272Çóµ÷¼Á£¬½ÓÊÜ¿çרҵµ÷¼Á£¡ +4 ÏÐÓ㬠2026-03-31 4/200 2026-04-02 11:18 by guyan1000
[¿¼ÑÐ] 322Çóµ÷¼Á +5 ìäÙÒXX 2026-03-31 6/300 2026-04-02 10:08 by Çóµ÷¼Ázz
[¿¼ÑÐ] 302Çóµ÷¼ÁÒ»Ö¾Ô¸±±º½070300£¬±¾¿ÆÖ£´ó»¯Ñ§ +8 Ê¥ÈÕ¶úÂüÌõ 2026-04-01 11/550 2026-04-02 07:40 by chemdavid
[¿¼ÑÐ] ²ÄÁϵ÷¼Á +11 Ò»ÑùYWY 2026-03-31 11/550 2026-04-01 22:25 by zhouyuwinner
[¿¼ÑÐ] 070300»¯Ñ§×¨Òµ279µ÷¼Á +10 ¹þ¹þ¹þ^_^ 2026-03-31 10/500 2026-03-31 23:13 by liu823948201
[¿¼ÑÐ] Ó¢Ò»ÊýÒ»×Ü·Ö334Çóµ÷¼Á +4 ³ÂÑôÀ¤ 2026-03-31 4/200 2026-03-31 14:22 by ¼Çʱ¾2026
[¿¼ÑÐ] 085602 »¯Ñ§¹¤³Ìר˶ 340·ÖÇóµ÷¼Á +4 qianbai11 2026-03-29 4/200 2026-03-30 11:34 by ÌÆãå¶ù
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û