Znn3bq.jpeg
²é¿´: 1366  |  »Ø¸´: 8
µ±Ç°Ö»ÏÔʾÂú×ãÖ¸¶¨Ìõ¼þµÄ»ØÌû£¬µã»÷ÕâÀï²é¿´±¾»°ÌâµÄËùÓлØÌû

µË·¼

ľ³æ (СÓÐÃûÆø)

ľ³æ

[ÇóÖú] ÔõÑù¼ÆËãSMILESÃèÊö·ûÖÐÓõ½µÄMonte CarloÓÅ»¯Ëã·¨£¿

SMILESÃèÊö·ûÖÐÓõ½Monte CarloÓÅ»¯Ëã·¨¼ÆËãCWµÄÖµ£¬ÄÄÎʸßÊÖÄܽ«¾ßÌåµÄ¼ÆËã¹ý³Ì¹²Ïíһϣ¬Ð»Ð»£¡
»Ø¸´´ËÂ¥
¼á³Ö¾ÍÊÇʤÀû
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

yalefield

½ð³æ (ÎÄ̳¾«Ó¢)

ÀϺºÒ»Ã¶

¡ï ¡ï
zhangguangping: ½ð±Ò+2, ллָµ¼£¡ 2012-03-23 14:59:21
ÒýÓûØÌû:
3Â¥: Originally posted by µË·¼ at 2012-03-23 14:15:41:
simplified molecular in put line entry system(SMILES)SMILESÃèÊö·û¾ÍÊǽ¨Á¢QSARÄ£ÐÍʱÓõ½µÄÒ»ÖÖ·½·¨¡£

°³´ÓSMILES³öÉúÄÇÌìÆð£¬¾ÍÊÇ¿´×ÅËü³¤´óµÄ¡£
ËüÊǼǼ·Ö×ӽṹµÄÏßÐÔ±àÂë¡£
¿ÉÊÇ£¬É¶½ÐSMILESÃèÊö·ûÄØ£¿
4Â¥2012-03-23 14:56:29
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
²é¿´È«²¿ 9 ¸ö»Ø´ð

yalefield

½ð³æ (ÎÄ̳¾«Ó¢)

ÀϺºÒ»Ã¶

ʤÂí½ÐSMILES£¿
ʤÂí½ÐSMILESÃèÊö·û£¿
Ìý˶¹ýMonte Carlo......
ʤÂíÊÇCW£¿
2Â¥2012-03-23 12:27:59
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

µË·¼

ľ³æ (СÓÐÃûÆø)

ľ³æ

ÒýÓûØÌû:
2Â¥: Originally posted by yalefield at 2012-03-23 12:27:59:
ʤÂí½ÐSMILES£¿
ʤÂí½ÐSMILESÃèÊö·û£¿
Ìý˶¹ýMonte Carlo......
ʤÂíÊÇCW£¿

simplified molecular in put line entry system(SMILES)SMILESÃèÊö·û¾ÍÊǽ¨Á¢QSARÄ£ÐÍʱÓõ½µÄÒ»ÖÖ·½·¨¡£
¼á³Ö¾ÍÊÇʤÀû
3Â¥2012-03-23 14:15:41
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû

µË·¼

ľ³æ (СÓÐÃûÆø)

ľ³æ

ÒýÓûØÌû:
4Â¥: Originally posted by yalefield at 2012-03-23 14:56:29:
°³´ÓSMILES³öÉúÄÇÌìÆð£¬¾ÍÊÇ¿´×ÅËü³¤´óµÄ¡£
ËüÊǼǼ·Ö×ӽṹµÄÏßÐÔ±àÂë¡£
¿ÉÊÇ£¬É¶½ÐSMILESÃèÊö·ûÄØ£¿

The SMILES-based descriptors calculated with correlation weights of SMILES attributes which are obtained by the Monte Carlo method.
¼á³Ö¾ÍÊÇʤÀû
5Â¥2012-03-23 16:37:22
ÒÑÔÄ   »Ø¸´´ËÂ¥   ¹Ø×¢TA ¸øTA·¢ÏûÏ¢ ËÍTAºì»¨ TAµÄ»ØÌû
×î¾ßÈËÆøÈÈÌûÍÆ¼ö [²é¿´È«²¿] ×÷Õß »Ø/¿´ ×îºó·¢±í
[¿¼ÑÐ] »¯¹¤Çóµ÷¼Á£¡ +27 RichLi_ 2026-04-06 27/1350 2026-04-08 22:57 by jean5056
[¿¼ÑÐ] 302·ÖÇóµ÷¼Á +4 ·²ÓïÆíÔ¸ 2026-04-08 5/250 2026-04-08 22:03 by ÍÁľ˶ʿÕÐÉú
[¿¼ÑÐ] 085801 ×Ü·Ö275 ±¾¿ÆÐÂÄÜÔ´ Çóµ÷¼Á +4 bradoner 2026-04-08 5/250 2026-04-08 21:27 by cyh¡ª315
[¿¼ÑÐ] 290Çóµ÷¼Á085701 +20 1314Åõ»¨ 2026-04-02 21/1050 2026-04-08 21:19 by cyh¡ª315
[¿¼ÑÐ] Ò»Ö¾Ô¸»ª¶«Àí¹¤085601²ÄÁϹ¤³Ì303·ÖÇóµ÷¼Á +15 a1708 2026-04-06 15/750 2026-04-08 16:23 by luoyongfeng
[¿¼ÑÐ] 283Çóµ÷¼Á +19 A child 2026-04-04 19/950 2026-04-08 14:26 by xingguangj
[¿¼ÑÐ] ¼ÆËã»ú11408 287 Çóµ÷¼Á +3 LiLe5 2026-04-07 3/150 2026-04-07 23:15 by shanqishi
[¿¼ÑÐ] ÉúÎïѧ308·ÖÇóµ÷¼Á£¨Ò»Ö¾Ô¸»ª¶«Ê¦´ó£© +12 ÏàÐűػá¹ââÍòÕ 2026-04-06 15/750 2026-04-07 21:22 by ÇÇßÕßÕßÕ
[¿¼ÑÐ] 22408 µ÷¼Á²ÄÁÏ +7 ÎÒ½Ðez 2026-04-06 8/400 2026-04-07 17:12 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸»ªÖÐũҵ´óѧ0710£¨A£©³õÊÔ329·Ö Çóµ÷¼Á +5 Ò»Ãû26¿¼ÑÐÉú 2026-04-04 5/250 2026-04-07 08:54 by 18828373951
[¿¼ÑÐ] Ò»Ö¾Ô¸ÄϺ½£¬ÊýһӢһѧ˶317Çóµ÷¼Á£¡£¡ +6 Acaciad 2026-04-04 6/300 2026-04-06 12:13 by ¿¼ÑÐѧУÕеãÈË
[¿¼ÑÐ] Ò»Ö¾Ô¸C9µÄ»¯Ñ§¹¤³Ì£¨085602£© 340·Ö£¬¸Ð¾õУÄÚµ÷¼ÁÎÞÍû£¬Çóµ÷¼Á +12 ÍòÊÂÒËÕé 2026-04-04 12/600 2026-04-06 07:46 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 272·ÖÇóµ÷¼Á +4 wangyile2233 2026-04-02 4/200 2026-04-05 22:21 by 286640313
[¿¼ÑÐ] 331Çóµ÷¼Á +3 niby 2026-04-02 3/150 2026-04-04 19:56 by À¶ÔÆË¼Óê
[¿¼ÑÐ] Ò»Ö¾Ô¸»¦9£¬ÇóÉúÎïѧµ÷¼Á£¬326·Ö +6 Áõīī 2026-04-04 6/300 2026-04-04 19:44 by ÌÆãå¶ù
[¿¼ÑÐ] 357Çóµ÷¼Á +13 1050389037 2026-04-03 13/650 2026-04-03 22:27 by Î޼ʵIJÝÔ­
[¿¼ÑÐ] 289-Çóµ÷¼Á +4 ÕâÀïÊÇ_ 2026-04-03 4/200 2026-04-03 14:23 by 1753564080
[¿¼ÑÐ] Ò»Ö¾Ô¸±±¾©½»Í¨´óѧ²ÄÁϹ¤³Ì×Ü·Ö358 +4 cs0106 2026-04-03 4/200 2026-04-03 13:41 by °ÙÁéͯ888
[¿¼ÑÐ] Çóµ÷¼Á +3 ÐÄÏëÊÂ³É¿É 2026-04-03 3/150 2026-04-03 11:22 by wangjy2002
[¿¼ÑÐ] Ò»Ö¾Ô¸9³õÊÔ366 ±¾Ë«·ÇÇóµ÷¼Á +4 ÔËÆøÀ´µÃÈôÓÐËÆÎ 2026-04-02 4/200 2026-04-02 09:56 by guanxin1001
ÐÅÏ¢Ìáʾ
ÇëÌî´¦ÀíÒâ¼û