Znn3bq.jpeg
±±¾©Ê¯ÓÍ»¯¹¤Ñ§Ôº2026ÄêÑо¿ÉúÕÐÉú½ÓÊÕµ÷¼Á¹«¸æ
²é¿´: 3971  |  »Ø¸´: 7

³æÄ©Ä©

гæ (СÓÐÃûÆø)

[ÇóÖú] ÓÐsmiles·Ö×Ó¸ñʽ£¬ÈçºÎµÃµ½ÏàÓ¦µÄ3D£¬mol2¸ñʽµÄ»¯Ñ§½á¹¹Ê½£¿ ÒÑÓÐ1È˲ÎÓë

2ÕÅͼ£¬ÐèÒª´Ósmilesת»¯³Émol2¡¢

ÎÒÕâÀïµÄcorina²»ÄÜÓ᣻¹ÓбðµÄ°ì·¨Âð£¿
»Ø¸´´ËÂ¥

» ²ÂÄãϲ»¶

» ±¾Ö÷ÌâÏà¹ØÉ̼ÒÍÆ¼ö: (ÎÒÒ²ÒªÔÚÕâÀïÍÆ¹ã)

» ±¾Ö÷ÌâÏà¹Ø¼ÛÖµÌùÍÆ¼ö£¬¶ÔÄúͬÑùÓаïÖú:

ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

smutao

½û³æ (ÖøÃûдÊÖ)

¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï ¡ï
¸Ðл²ÎÓ룬ӦÖúÖ¸Êý +1
ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-02-19 11:01:21
³æÄ©Ä©: ½ð±Ò+10, ¡ïÓаïÖú, »¹ÔÚÃÔãÖÐ 2014-02-20 14:56:58
±¾ÌûÄÚÈݱ»ÆÁ±Î

2Â¥2014-02-18 19:58:50
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

smutao

½û³æ (ÖøÃûдÊÖ)

¡ï
ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-02-20 22:00:56
±¾ÌûÄÚÈݱ»ÆÁ±Î

3Â¥2014-02-18 19:59:09
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³æÄ©Ä©

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
3Â¥: Originally posted by smutao at 2014-02-18 19:59:09
babel -i in.smiles -o out.mol2

ÄúºÃ¡£ÕâÊÇʲôÒâ˼°¡£¿Ã»¿´¶®°¡¡£

ÎÒÊÇÐÂÊÖ¡£
4Â¥2014-02-18 20:13:18
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³æÄ©Ä©

гæ (СÓÐÃûÆø)

¡ï
ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-02-19 11:01:30
ÒýÓûØÌû:
2Â¥: Originally posted by smutao at 2014-02-18 19:58:50
babel -i in.smiles -o out.sdf

Ã÷°×Â¥Ö÷µÄÒâ˼ÁË¡£ÎÒÊÔ¹ýÕâ¸ö°ì·¨ÁË¡£¿ÉÒÔµ¹³öÎļþÀ´¡£

¿ÉÊÇÓÃsybyl»¹ÊÇ´ò²»¿ª¡£

Ö»ÄÜÈÏΪÎļþ¸ñʽûÓÐת»»³É¹¦¡£
5Â¥2014-02-18 21:00:43
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

smutao

½û³æ (ÖøÃûдÊÖ)

¡ï
ÔÂÖ»À¶: ½ð±Ò+1, ¹ÄÀø½»Á÷£¡ 2014-02-20 22:02:11
±¾ÌûÄÚÈݱ»ÆÁ±Î

6Â¥2014-02-20 15:08:26
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³æÄ©Ä©

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by smutao at 2014-02-20 15:08:26
ÄãÓÃpymol´ò¿ªÏÈÊÔÊÔ
...

ºÃ¡£ÎÒÔÙÊÔÊÔ
7Â¥2014-02-20 21:23:31
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

³æÄ©Ä©

гæ (СÓÐÃûÆø)

ÒýÓûØÌû:
6Â¥: Originally posted by smutao at 2014-02-20 15:08:26
ÄãÓÃpymol´ò¿ªÏÈÊÔÊÔ
...

ÎÒÊÇÓÃÈí¼þת»¯ÎÞ»úС·Ö×Ó¡£
8Â¥2014-02-20 21:26:39
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
Ïà¹Ø°æ¿éÌø×ª ÎÒÒª¶©ÔÄÂ¥Ö÷ ³æÄ©Ä© µÄÖ÷Ìâ¸üÐÂ
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] ²ÄÁÏ307·ÖÇó´óÀÐ×éÊÕÁô +15 Hllºú 2026-04-07 15/750 2026-04-08 22:35 by Öí»á·É
[¿¼ÑÐ] 334Çóµ÷¼Á +12 Riot2025 2026-04-08 13/650 2026-04-08 22:01 by ÈýÆßÆßÏëÉϰ¶
[¿¼ÑÐ] µç×ÓÐÅÏ¢346 +4 zuoshaodian 2026-04-08 4/200 2026-04-08 11:54 by zzucheup
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +12 ÏàÐűػá¹ââÍòÕ 2026-04-06 15/750 2026-04-07 21:22 by ÇÇßÕßÕßÕ
[¿¼ÑÐ] ²ÄÁÏÇóµ÷¼Á +18 Ò»ÑùYWY 2026-04-05 18/900 2026-04-07 15:49 by dxlg
[¿¼ÑÐ] 286Çóµ÷¼Á +20 Faune 2026-04-06 20/1000 2026-04-07 11:33 by Ê«Óë×ÔÓÉ
[¿¼ÑÐ] 26×ÔÈ»µØÀíѧ303·ÖÇóµ÷¼Á +4 Ò»Õ½³É˶°¡°¡°¡° 2026-04-06 9/450 2026-04-06 20:35 by lin-da
[¿¼ÑÐ] ÉúÎïÓëÒ½Ò©Çóµ÷¼Á +7 heguanhua 2026-04-05 8/400 2026-04-06 18:41 by macy2011
[¿¼ÑÐ] Ò»Ö¾Ô¸°²»Õij211 0703»¯Ñ§×Ü·Ö339Çóµ÷¼Á +7 Íí·ç²»Íí 2026-04-04 7/350 2026-04-06 14:06 by houyaoxu
[¿¼ÑÐ] Ò»Ö¾Ô¸¹þ¶û±õ¹¤Òµ´óѧ085600Ó¢Ò»Êý¶þ337·ÖÇóµ÷¼Á +12 lyz0427 2026-04-03 12/600 2026-04-06 06:37 by houyaoxu
[¿¼ÑÐ] 358Çóµ÷¼Á +7 Çïgk 2026-04-04 7/350 2026-04-05 13:29 by huangmoli
[¿¼ÑÐ] 271·ÖÇóµ÷¼ÁѧУ +12 zph158488£¡ 2026-04-02 13/650 2026-04-05 10:13 by lqwchd
[¿¼ÑÐ] 283·ÖÇóµ÷¼Á +7 СÄô°®Ñ§Ï° 2026-04-03 7/350 2026-04-04 21:51 by hemengdong
[ÂÛÎÄͶ¸å] ÇóÎÄÏ× 5+3 ys879651$ 2026-04-02 3/150 2026-04-04 17:22 by bobvan
[¿¼ÑÐ] ÔõôɾÌû×Ó°¡ +3 ·ìêØ1000 2026-04-04 3/150 2026-04-04 14:20 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] ±¾9Ò»Ö¾Ô¸2 0854µÍ·Öר˶286Çóµ÷¼Á +9 âÖÖ111 2026-04-04 9/450 2026-04-04 11:01 by tangruihua
[¿¼ÑÐ] 286Çóµ÷¼Á +8 lim0922 2026-04-02 8/400 2026-04-03 20:19 by rzh123456
[¿¼ÑÐ] »úеר˶297 +3 Afksy 2026-04-03 3/150 2026-04-03 14:24 by 1753564080
[¿¼ÑÐ] 315Çóµ÷¼Á +6 ˳Àí³ÉÕÅ 2026-04-03 8/400 2026-04-03 14:04 by °ÙÁéͯ888
[¿¼ÑÐ] ¡¾Çóµ÷¼Á¡¿ÐÂÄÜÔ´²ÄÁϱ¾¿Æ£¬Ò»Ö¾Ô¸211£¬³õÊÔ321 +6 Çóµ÷¼ÁѧУ£¬ 2026-04-02 6/300 2026-04-02 09:41 by Çç¿Õ210210
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û