Frog v1.01.
FRee On line druG conformation generation.

What is Frog ?
Frog is intended to generate 3D for drugs, usually described using a 1D or 2D representation. Frog performs isomer identification from ambiguous compound description. Frog is able to generate multi-conformations per isomer.
Frog is a tool that results from a collaborative work involving several teams at RPBS.
Frog is based on Frowns (http://frowns.sourceforge.net/), a chemoinformatics toolkit written in python, to which several features have been added.
Frog has some limitations (as almost every other package of the field).


Test used the series of compounds of the astex diverse test set to evaluate Frog.
The list of the ligands' smiles from this test set, which have been employed as input for the generation of them conformations, can be accessed here.
For each ligand, 4 runs of generations were made. Theirs results are listed below.

abreviations:
results:

ligand nb. atoms meanNc minClRmsd meanClRmsd sdClRmsd maxLaRmsd meanLaRmsd sdLaRmsd
1g9v 25 50 1.20 1.31 0.12 3.03 2.96 0.09
1gkc 22 50 1.34 1.43 0.10 3.15 3.07 0.05
1gm8 24 50 1.05 1.09 0.04 2.83 2.76 0.05
1gpk 18 1 1.99 1.99 0.00 1.99 1.99 0.00
1hnn 14 2 0.42 0.51 0.08 1.20 1.18 0.04
1hp0 19 6 0.95 0.96 0.00 2.21 2.20 0.01
1hq2 14 3 0.15 0.26 0.15 0.57 0.57 0.00
1hvy 32 50 1.79 1.90 0.12 3.88 3.82 0.06
1hwi 30 50 0.91 1.03 0.13 3.09 3.02 0.06
1hww 12 1 0.89 0.89 0.00 0.89 0.89 0.00
1ia1 19 4 0.67 1.07 0.27 2.02 1.89 0.14
1ig3 18 26 0.76 0.78 0.02 2.37 2.29 0.06
1j3j 17 4 0.41 0.48 0.08 1.27 1.23 0.04
1jd0 13 12 0.57 0.57 0.00 1.48 1.37 0.12
1jje 25 50 0.95 1.11 0.11 2.63 2.57 0.05
1jla 27 50 1.00 1.15 0.11 3.07 3.04 0.04
1k3u 21 50 1.04 1.12 0.09 2.60 2.55 0.04
1ke5 23 36 0.61 0.67 0.05 2.34 2.30 0.06
1kzk 41 46 1.75 2.09 0.23 4.77 4.70 0.09
1l2s 19 50 0.26 0.33 0.06 2.72 2.65 0.05
1l7f 23 27 1.19 1.25 0.05 2.66 2.36 0.33
1lpz 32 50 1.36 1.68 0.39 3.22 3.04 0.16
1lrh 14 9 0.32 0.68 0.24 1.22 1.14 0.08
1m2z 28 9 1.70 1.72 0.01 1.91 1.87 0.03
1meh 23 8 0.80 1.19 0.26 2.55 2.48 0.06
1mmv 15 50 0.51 0.58 0.09 2.11 2.02 0.06
1mzc 35 50 1.90 2.16 0.23 3.56 3.53 0.03
1n1m 12 18 0.73 0.83 0.07 1.89 1.85 0.03
1n2j 10 12 1.32 1.33 0.01 1.86 1.85 0.01
1n2v 15 27 0.32 0.33 0.01 1.34 1.33 0.02
1n46 27 4 0.99 1.47 0.37 2.38 2.26 0.11
1nav 23 32 0.73 0.86 0.24 2.67 2.62 0.04
1of1 18 2 1.14 1.21 0.09 1.77 1.53 0.23
1of6 13 18 0.61 0.69 0.08 1.69 1.66 0.05
1opk 29 34 0.69 0.75 0.07 2.50 2.45 0.08
1oq5 26 36 0.77 0.95 0.14 1.75 1.68 0.07
1owe 22 16 0.71 0.84 0.11 2.18 2.10 0.07
1oyt 30 50 1.53 1.59 0.04 3.04 2.96 0.06
1p2y 12 3 0.93 1.35 0.28 1.57 1.54 0.06
1p62 18 6 1.22 1.25 0.04 1.96 1.94 0.01
1pmn 33 50 0.69 0.79 0.07 2.80 2.72 0.05
1q1g 20 26 1.05 1.08 0.03 2.42 2.42 0.00
1q41 21 1 0.44 0.44 0.00 0.44 0.44 0.00
1q4g 17 18 0.21 0.43 0.22 1.62 1.52 0.07
1r1h 29 50 1.61 1.78 0.20 3.07 3.01 0.06
1r55 23 50 1.35 1.42 0.05 2.99 2.91 0.06
1r58 23 50 1.34 1.55 0.18 3.76 3.60 0.12
1r9o 18 12 0.21 0.47 0.17 1.77 1.71 0.05
1s19 30 50 1.50 1.53 0.02 2.77 2.70 0.07
1s3v 27 35 0.68 1.04 0.52 3.49 3.19 0.23
1sg0 17 4 0.38 0.39 0.01 1.25 1.25 0.01
1sj0 33 50 2.08 2.24 0.11 3.79 3.51 0.45
1sq5 15 50 1.49 1.51 0.02 2.16 2.13 0.02
1sqn 22 1 1.56 1.56 0.00 1.56 1.56 0.00
1t40 28 50 1.20 1.32 0.12 3.26 3.20 0.06
1t46 37 50 1.24 1.52 0.24 4.05 3.98 0.10
1t9b 23 33 0.56 0.79 0.22 2.59 2.56 0.03
1tow 19 50 0.58 0.65 0.06 1.81 1.72 0.08
1tt1 15 50 1.53 1.53 0.00 2.02 2.01 0.01
1tz8 20 36 0.30 0.45 0.11 1.62 1.59 0.02
1u1c 20 50 0.44 0.50 0.04 2.37 2.32 0.05
1u4d 18 1 0.14 0.23 0.18 0.51 0.23 0.18
1uml 33 50 1.04 1.37 0.35 4.07 3.96 0.08
1unl 26 50 0.91 1.05 0.14 2.59 2.42 0.19
1uou 16 9 0.91 1.00 0.07 1.88 1.85 0.06
1v0p 30 50 0.78 0.92 0.11 3.48 3.41 0.07
1v48 22 50 0.80 0.89 0.11 2.62 2.47 0.11
1v4s 23 18 0.50 0.94 0.46 2.84 2.79 0.07
1vcj 25 50 0.49 0.62 0.09 1.82 1.80 0.03
1w1p 11 1 0.41 0.41 0.00 0.41 0.41 0.00
1w2g 17 6 0.99 1.00 0.01 1.67 1.63 0.03
1x8x 13 18 0.55 0.58 0.03 1.72 1.70 0.02
1xm6 19 33 0.42 0.62 0.20 2.14 2.10 0.04
1xoq 26 50 0.69 0.82 0.12 2.87 2.65 0.16
1xoz 29 3 1.25 1.47 0.44 2.47 1.90 0.38
1y6b 34 50 0.61 0.73 0.13 4.05 3.69 0.27
1ygc 38 50 1.32 1.56 0.20 4.78 4.38 0.40
1yqy 23 50 1.08 1.12 0.03 3.21 3.04 0.12
1yv3 22 2 0.52 0.52 0.00 0.88 0.70 0.21
1yvf 28 47 1.10 1.17 0.07 3.10 3.08 0.02
1ywr 35 50 0.96 1.13 0.22 3.54 3.43 0.10
1z95 29 50 1.05 1.21 0.16 3.00 2.98 0.03
2bm2 30 50 1.34 1.51 0.14 3.69 3.57 0.09
2br1 29 50 0.67 0.71 0.06 1.72 1.71 0.01
2bsm 27 50 0.51 0.62 0.11 2.27 2.13 0.13